Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2015-07-20 21:39:47 UTC
Primary IDFDB001329
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number19162-00-6
Structure
Thumb
Synonyms
SynonymSource
(±)-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
Predicted Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP3.69ALOGPS
logP2.43ChemAxon
logS-2.2ALOGPS
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
Chemical FormulaC10H18O2
IUPAC name6-methylhept-5-en-2-yl acetate
InChI IdentifierInChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChI KeyZAKWGQOSOHQPJA-UHFFFAOYSA-N
Isomeric SMILESCC(CCC=C(C)C)OC(C)=O
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
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

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp9 78°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9100000000-0adefa0852d2cd262516Spectrum
Predicted GC-MS(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-1900000000-2b816afa3fed78ab3d0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-06569d4a32b444464d99Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xu-9200000000-fed0ffadeac1a8a6b343Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1900000000-7208e6550a58e6f0bc5cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-5900000000-0d5603e6949a963df02fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-be8be160ce20ebee67c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-9500000000-eaae868048e68c878e39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-812f4cf18067dd60c077Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c7cf854096dabe02eab6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ar0-3900000000-04fa28c215c2e2717fc0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-c3553bf5b13b140bc283Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-29c03a259cd32427b1c7Spectrum
NMRNot Available
ChemSpider ID79344
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID87947
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30031
CRC / DFC (Dictionary of Food Compounds) IDDDP89-D:BZM24-T
EAFUS ID2353
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1451811
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference