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Showing metabocard for 1-Octene (HMDB0032449)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032449
Secondary Accession Numbers
  • HMDB32449
Metabolite Identification
Common Name1-Octene
Description1-Octene, also known as 1-caprylene or alpha-octene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 1-Octene is a gasoline tasting compound. 1-Octene is found, on average, in the highest concentration within milk (cow). 1-Octene has also been detected, but not quantified in, corns (Zea mays). This could make 1-octene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octene.
Structure
Data?1563862264
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032449 (1-Octene)


  Mrv0541 05061306312D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032449 (1-Octene)

HMDB0032449
     RDKit          3D
1-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9996    0.5635   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1042   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.0423   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.6746   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.7052   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.0643    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.1064   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.4187    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.1075   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.6110   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.9816   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    2.0486   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0885   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.7512    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.4106   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.8313   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.4684   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.1164    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.8755    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.9399    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0776   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -1.5216    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.0129    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0531    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0032449 (1-Octene)


  Mrv0541 05061306312D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032449

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

> <INCHI_KEY>
KWKAKUADMBZCLK-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.484403854428692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-ene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.716287236333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6543

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032449 (1-Octene)

HMDB0032449
     RDKit          3D
1-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9996    0.5635   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1042   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.0423   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.6746   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.7052   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.0643    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.1064   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.4187    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.1075   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.6110   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.9816   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    2.0486   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0885   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.7512    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.4106   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.8313   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.4684   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.1164    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.8755    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.9399    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0776   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -1.5216    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.0129    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0531    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0032449 (1-Octene)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032449 (1-Octene)

COMPND    HMDB0032449
HETATM    1  C1  UNL     1       4.000   0.563  -0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   0.104  -0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.751   1.042  -1.105  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.528   0.675  -0.289  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.037  -0.705  -0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.174  -1.064   0.239  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.288  -0.106  -0.057  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.544  -0.419   0.734  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.810  -0.107  -0.125  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.120   1.611  -0.143  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.751  -0.982  -1.014  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.059   2.049  -0.763  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.518   1.089  -2.182  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.751   0.751   0.782  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.257   1.411  -0.600  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.275  -0.831  -1.656  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.852  -1.468  -0.453  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.467  -2.116   0.107  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.867  -0.876   1.311  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.022   0.940   0.234  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.528  -0.078  -1.138  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.708  -1.522   0.836  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.486  -0.013   1.765  1.00  0.00           H  
HETATM   24  H16 UNL     1      -4.427   0.053   0.256  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0032449 (1-Octene)

CCCCCCC=C
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INCHI for HMDB0032449 (1-Octene)

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-C8H16ChEBI
1-CapryleneChEBI
alpha-OcteneChEBI
alpha-OctyleneChEBI
CapryleneChEBI
N-1-OcteneChEBI
a-OcteneGenerator
Α-octeneGenerator
a-OctyleneGenerator
Α-octyleneGenerator
1-OctyleneHMDB
Alkenes, C7-9, C8-richHMDB
alpha Olefins (petroleum), (C8-C9) cutHMDB
C8-9 alpha-AlkenesHMDB
Neodene 8HMDB
Oct-1-eneHMDB
Octene (petroleum)HMDB
OCTENE-1HMDB
OctyleneHMDB
1-OcteneChEBI
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Nameoct-1-ene
Traditional Name1-octene
CAS Registry Number111-66-0
SMILES
CCCCCCC=C
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChI KeyKWKAKUADMBZCLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-101.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0041 mg/mL at 25 °CNot Available
LogP4.57Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP4.61ALOGPS
logP3.72ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.65 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings0ChemAxon
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]+126.22531661259
DarkChem[M-H]-122.32431661259
DeepCCS[M+H]+137.63530932474
DeepCCS[M-H]-135.56830932474
DeepCCS[M-2H]-171.08330932474
DeepCCS[M+Na]+145.76630932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-142.232859911

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, 2022.6.4 minutes32390414
Predicted by Siyang on May 30, 202218.3758 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2204.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid667.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid261.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid481.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid756.3 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 Acid818.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)253.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1613.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid523.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1565.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid585.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid492.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate698.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA585.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-OcteneCCCCCCC=C860.9Standard polar33892256
1-OcteneCCCCCCC=C782.2Standard non polar33892256
1-OcteneCCCCCCC=C780.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-9c549655d7559b3ec1972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-0d12e31b62f696bdc7ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-6cb6889208c6913b84882017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene CI-B (Non-derivatized)splash10-0c00-9200000000-aaad45069e2199eb69472017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-9c549655d7559b3ec1972018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-0d12e31b62f696bdc7ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene EI-B (Non-derivatized)splash10-052f-9000000000-6cb6889208c6913b84882018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Octene CI-B (Non-derivatized)splash10-0c00-9200000000-aaad45069e2199eb69472018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-7544d6eebadc419351ae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octene 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 - 1-Octene 10V, Positive-QTOFsplash10-03di-1900000000-0eb230ebf10cb2595ac02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 20V, Positive-QTOFsplash10-03di-7900000000-c2075a6f5b17ab273f9b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 40V, Positive-QTOFsplash10-052f-9000000000-8da8443eabbf50f681402016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 10V, Negative-QTOFsplash10-03di-0900000000-df948f7a26d67bf2b3ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 20V, Negative-QTOFsplash10-03di-0900000000-e7cdc2777fa6109edfb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 40V, Negative-QTOFsplash10-03di-9300000000-1321f6bb3fc6c4e0e6882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 20V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 40V, Negative-QTOFsplash10-0gb9-9000000000-fe9561358d52ebac147b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 10V, Positive-QTOFsplash10-0a4i-9100000000-6f7a19fa3f06790721a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 20V, Positive-QTOFsplash10-0a4l-9000000000-36005b3acef8840900da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octene 40V, Positive-QTOFsplash10-0a4l-9000000000-a9ede34179393fd454f22021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009958
KNApSAcK IDC00054006
Chemspider ID7833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octene
METLIN IDNot Available
PubChem Compound8125
PDB IDNot Available
ChEBI ID46708
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .