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Showing metabocard for 2-Phenylethyl formate (HMDB0040428)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:15 UTC
Update Date2023-02-21 17:28:15 UTC
HMDB IDHMDB0040428
Secondary Accession Numbers
  • HMDB40428
Metabolite Identification
Common Name2-Phenylethyl formate
Description2-Phenylethyl formate, also known as 2-phenethyl methanoate or benzylcarbinyl formate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl formate is a bitter, green, and herbal tasting compound. 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). This could make 2-phenylethyl formate a potential biomarker for the consumption of these foods. 2-Phenylethyl formate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Phenylethyl formate.
Structure
Data?1677000495
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040428 (2-Phenylethyl formate)


  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040428 (2-Phenylethyl formate)

HMDB0040428
     RDKit          3D
2-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8319    1.3645    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.8000    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.0384    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.0932   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.9836   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.4571   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.3530   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.8070   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.4660    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.3464    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.7840    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.9106    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.6214   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.8650   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.9706   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.1969   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6338   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4440   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.8374    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6343    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.4321    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0040428 (2-Phenylethyl formate)


  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040428

> <DATABASE_NAME>
hmdb

> <SMILES>
O=COCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2

> <INCHI_KEY>
IKDIJXDZEYHZSD-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.006570972409875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethyl formate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.886983956

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817178464601194

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040428 (2-Phenylethyl formate)

HMDB0040428
     RDKit          3D
2-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8319    1.3645    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.8000    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.0384    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.0932   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.9836   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.4571   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.3530   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.8070   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.4660    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.3464    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.7840    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.9106    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.6214   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.8650   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.9706   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.1969   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6338   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4440   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.8374    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6343    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.4321    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0040428 (2-Phenylethyl formate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040428 (2-Phenylethyl formate)

COMPND    HMDB0040428
HETATM    1  O1  UNL     1       3.832   1.364   0.574  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.035   0.800   1.366  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.034   0.038   0.811  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.921  -0.093  -0.608  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.733  -0.984  -0.862  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.525  -0.457  -0.335  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.380   0.353  -1.035  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.552   0.807  -0.458  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.902   0.466   0.830  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.049  -0.346   1.539  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.899  -0.784   0.954  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.133   0.911   2.456  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.837  -0.621  -0.945  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.878   0.865  -1.117  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.918  -1.971  -0.390  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.696  -1.197  -1.968  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.134   0.634  -2.037  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.180   1.444  -1.070  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.838   0.837   1.271  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.304  -0.634   2.569  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.254  -1.432   1.569  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0040428 (2-Phenylethyl formate)

O=COCCC1=CC=CC=C1
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INCHI for HMDB0040428 (2-Phenylethyl formate)

InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Phenethyl methanoateChEBI
Benzylcarbinyl formateChEBI
Benzylcarbinyl methanoateChEBI
beta-Phenethyl formateChEBI
Formic acid phenethyl esterChEBI
2-Phenethyl methanoic acidGenerator
Benzylcarbinyl formic acidGenerator
Benzylcarbinyl methanoic acidGenerator
b-Phenethyl formateGenerator
b-Phenethyl formic acidGenerator
beta-Phenethyl formic acidGenerator
Β-phenethyl formateGenerator
Β-phenethyl formic acidGenerator
Formate phenethyl esterGenerator
2-Phenylethyl formic acidGenerator
2-Fenylethylester kyseliny mravenciHMDB
2-Phenethyl formateHMDB
2-Phenylethyl formate, 9ciHMDB
Benzeneethanol, formateHMDB
Benzyl carbinyl formateHMDB
beta -Phenethyl formateHMDB
beta -Phenylethyl formateHMDB
beta-Phenylethyl formateHMDB
FEMA 2864HMDB
Formic acid, 2-phenylethyl esterHMDB
Formic acid, phenethyl esterHMDB
Phenethyl alcohol, formateHMDB
Phenethyl alcohol, formate (8ci)HMDB
Phenethyl formateHMDB
Phenyl ethyl formateHMDB
Phenylethyl formateHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-phenylethyl formate
Traditional Name2-phenylethyl formate
CAS Registry Number104-62-1
SMILES
O=COCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI KeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point226.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.876 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.14ALOGPS
logP1.89ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.29 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.52531661259
DarkChem[M-H]-127.3131661259
DeepCCS[M+H]+133.18830932474
DeepCCS[M-H]-129.78230932474
DeepCCS[M-2H]-167.13730932474
DeepCCS[M+Na]+142.26930932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-135.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.18 minutes32390414
Predicted by Siyang on May 30, 202211.955 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1593.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid408.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid156.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid251.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid455.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid524.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1049.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid410.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1153.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate399.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA271.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water47.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl formateO=COCCC1=CC=CC=C11885.9Standard polar33892256
2-Phenylethyl formateO=COCCC1=CC=CC=C11139.3Standard non polar33892256
2-Phenylethyl formateO=COCCC1=CC=CC=C11259.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl formate EI-B (Non-derivatized)splash10-0udl-9700000000-2305889f29c68dad4bf82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl formate EI-B (Non-derivatized)splash10-0udl-9700000000-2305889f29c68dad4bf82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-85feb91f69b74a5fdfdf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 10V, Positive-QTOFsplash10-0zfr-0900000000-0bdac98c1181bff1827b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 20V, Positive-QTOFsplash10-0a4i-2900000000-b43676a052e0839eba6a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 40V, Positive-QTOFsplash10-0pdl-9500000000-e4f0640f3b1e45981af52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 10V, Negative-QTOFsplash10-0002-1900000000-4160a13bcafc3516b0ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 20V, Negative-QTOFsplash10-0005-9800000000-64036f75554759305a492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 40V, Negative-QTOFsplash10-0006-9100000000-2e8414ec7048f94cd6822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 10V, Negative-QTOFsplash10-0006-9100000000-ec589dced7b71e1839d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 20V, Negative-QTOFsplash10-0006-9000000000-7eab8abf1a5f6561c36c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 40V, Negative-QTOFsplash10-0006-9000000000-946f71fbc3f93585c7fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 10V, Positive-QTOFsplash10-0a4i-1900000000-d2ba85c6d5fec8c29f642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 20V, Positive-QTOFsplash10-0a4i-2900000000-f7cacc8d0e84cdaf571e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl formate 40V, Positive-QTOFsplash10-0a6u-9600000000-94daf7860ab1b33d0c1f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020161
KNApSAcK IDNot Available
Chemspider ID7425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7711
PDB IDNot Available
ChEBI ID87417
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .