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Showing metabocard for 2-Octyl acetate (HMDB0303868)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:15:34 UTC
Update Date2021-09-24 05:15:34 UTC
HMDB IDHMDB0303868
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Octyl acetate
Descriptionoctan-2-yl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on octan-2-yl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303868 (2-Octyl acetate)


  Mrv1533004171522212D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for HMDB0303868 (2-Octyl acetate)

HMDB0303868
     RDKit          3D
2-Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8726   -0.7784   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.7216    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.7145    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.9440    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.2083   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.5163    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.1948   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.7029   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    0.0710    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    0.6036   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.9204   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.8386   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -0.3229   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.2713    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -1.8502   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.1226    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.3626   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.2952    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.0988   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.0363    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.7387    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    0.6364   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.8619   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5829    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0995    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.0779   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -2.1844   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.9328   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -1.9902    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    0.2780   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.9717   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.6643    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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3D SDF for HMDB0303868 (2-Octyl acetate)


  Mrv1533004171522212D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3

> <INCHI_KEY>
SJFUDWKNZGXSLV-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33718968335888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-2-yl acetate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.996728375999999

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00196457588193

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303868 (2-Octyl acetate)

HMDB0303868
     RDKit          3D
2-Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8726   -0.7784   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.7216    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.7145    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.9440    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    0.2083   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.5163    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.1948   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.7029   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    0.0710    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    0.6036   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.9204   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.8386   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -0.3229   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.2713    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -1.8502   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.1226    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.3626   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.2952    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.0988   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.0363    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.7387    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    0.6364   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.8619   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5829    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0995    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.0779   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -2.1844   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.9328   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -1.9902    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    0.2780   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.9717   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.6643    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0303868 (2-Octyl acetate)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0303868 (2-Octyl acetate)

COMPND    HMDB0303868
HETATM    1  C1  UNL     1       4.873  -0.778  -0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.449  -0.722   0.179  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.030   0.715   0.156  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.644   0.944   0.681  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.589   0.208  -0.098  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.757   0.516   0.523  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.872  -0.195  -0.214  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.651  -1.703  -0.162  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.130   0.071   0.328  1.00  0.00           O  
HETATM   10  C9  UNL     1      -4.119   0.604  -0.481  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.484   0.920  -0.001  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.867   0.839  -1.691  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.940  -0.323  -1.380  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.577  -0.271   0.330  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.195  -1.850  -0.419  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.532  -1.123   1.216  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.841  -1.363  -0.460  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.727   1.295   0.794  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.149   1.099  -0.873  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.428   2.036   0.556  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.609   0.739   1.761  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.568   0.636  -1.132  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.759  -0.862  -0.172  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.964   1.583   0.588  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.740   0.099   1.562  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.846   0.078  -1.288  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.595  -2.184  -0.516  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.831  -1.933  -0.869  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.444  -1.990   0.876  1.00  0.00           H  
HETATM   30  H18 UNL     1      -6.189   0.278  -0.605  1.00  0.00           H  
HETATM   31  H19 UNL     1      -5.768   1.972  -0.254  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.652   0.664   1.048  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END
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SMILES for HMDB0303868 (2-Octyl acetate)

CCCCCCC(C)OC(C)=O
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INCHI for HMDB0303868 (2-Octyl acetate)

InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Octan-2-yl acetic acidGenerator
2-Octyl acetic acidGenerator
Chemical FormulaC10H20O2
Average Molecular Weight172.268
Monoisotopic Molecular Weight172.146329884
IUPAC Nameoctan-2-yl acetate
Traditional Nameoctan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
InChI KeySJFUDWKNZGXSLV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.92ALOGPS
logP3ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.51 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+145.33332859911
AllCCS[M+H-H2O]+141.48732859911
AllCCS[M+Na]+149.94332859911
AllCCS[M+NH4]+148.91232859911
AllCCS[M-H]-145.39232859911
AllCCS[M+Na-2H]-147.21432859911
AllCCS[M+HCOO]-149.29732859911
DeepCCS[M+H]+148.91530932474
DeepCCS[M-H]-145.53630932474
DeepCCS[M-2H]-182.95330932474
DeepCCS[M+Na]+158.07230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 10V, Positive-QTOFsplash10-0229-0900000000-e31ba5fc5c3c62a5467c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 20V, Positive-QTOFsplash10-03di-3900000000-4f1b56aa54e53fa2faff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 40V, Positive-QTOFsplash10-06r6-9200000000-7d8c5e98d9467ee3862a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 10V, Negative-QTOFsplash10-00fr-1900000000-36ac24dd2b24f9cfe8d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 20V, Negative-QTOFsplash10-05di-5900000000-81ef6b79fedb223c29552019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 40V, Negative-QTOFsplash10-0bt9-9500000000-36050b86376efa34fb3c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 10V, Positive-QTOFsplash10-074l-9200000000-20d131bf211e4ea605772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-4d711ab51298af51abd02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-c108e18ba3dbc00b78662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 10V, Negative-QTOFsplash10-0a4i-7900000000-19dd59450893420deb112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-c11a79a02d88c42349e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octyl acetate 40V, Negative-QTOFsplash10-0a4l-9300000000-b6b08319bff88cfa29b62021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029691
KNApSAcK IDNot Available
Chemspider ID88460
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available