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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:18 UTC
Update Date2021-10-13 06:05:02 UTC
HMDB IDHMDB0030031
Secondary Accession Numbers
  • HMDB30031
Metabolite Identification
Common Name(±)-6-Methyl-5-hepten-2-yl acetate
Description(±)-6-Methyl-5-hepten-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) (±)-6-Methyl-5-hepten-2-yl acetate is a fruity tasting compound. Based on a literature review a significant number of articles have been published on (±)-6-Methyl-5-hepten-2-yl acetate.
Structure
Data?1563861927
Synonyms
ValueSource
(±)-6-methyl-5-hepten-2-yl acetic acidGenerator
1,5-Dimethylhex-4-enyl acetateHMDB
5-Hepten-2-ol, 6-methyl-, 2-acetateHMDB
5-Hepten-2-ol, 6-methyl-, acetateHMDB
6-Methyl-5-hepten-2-ol, acetateHMDB
6-Methylhept-5-en-2-yl acetic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name6-methylhept-5-en-2-yl acetate
Traditional Name6-methylhept-5-en-2-yl acetate
CAS Registry Number19162-00-6
SMILES
CC(CCC=C(C)C)OC(C)=O
InChI Identifier
InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChI KeyZAKWGQOSOHQPJA-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point184.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility53.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.173 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP10(3.69) g/LALOGPS
logP10(2.43) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.31 m³·mol⁻¹ChemAxon
Polarizability20.16 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
DarkChem[M+H]+141.2531661259
DarkChem[M-H]-137.79231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-6-Methyl-5-hepten-2-yl acetateCC(CCC=C(C)C)OC(C)=O1449.0Standard polar33892256
(??)-6-Methyl-5-hepten-2-yl acetateCC(CCC=C(C)C)OC(C)=O1154.0Standard non polar33892256
(??)-6-Methyl-5-hepten-2-yl acetateCC(CCC=C(C)C)OC(C)=O1134.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9100000000-0adefa0852d2cd2625162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 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 - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Positive-QTOFsplash10-0229-1900000000-2b816afa3fed78ab3d0a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Positive-QTOFsplash10-03di-5900000000-06569d4a32b444464d992016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Positive-QTOFsplash10-03xu-9200000000-fed0ffadeac1a8a6b3432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Negative-QTOFsplash10-016r-1900000000-7208e6550a58e6f0bc5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Negative-QTOFsplash10-0a6r-5900000000-0d5603e6949a963df02f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Negative-QTOFsplash10-0a4i-9500000000-be8be160ce20ebee67c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Positive-QTOFsplash10-08fr-9500000000-eaae868048e68c878e392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Positive-QTOFsplash10-001i-9000000000-812f4cf18067dd60c0772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Positive-QTOFsplash10-052f-9000000000-c7cf854096dabe02eab62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Negative-QTOFsplash10-0ar0-3900000000-04fa28c215c2e2717fc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-c3553bf5b13b140bc2832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-29c03a259cd32427b1c72021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB001329
KNApSAcK IDNot Available
Chemspider ID79344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87947
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1451811
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.. .