Record Information
Version1.0
Creation date2010-04-08 22:09:17 UTC
Update date2019-11-26 03:04:05 UTC
Primary IDFDB010764
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-(E)-3-Methyl-4-decen-1-yl acetate
Description(±)-(E)-3-Methyl-4-decen-1-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on (±)-(E)-3-Methyl-4-decen-1-yl acetate.
CAS Number78335-40-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP4.95ALOGPS
logP3.84ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity64.56 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H24O2
IUPAC name(4E)-3-methyldec-4-en-1-yl acetate
InChI IdentifierInChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3/b9-8+
InChI KeyNSCSPGLXFSPKCQ-CMDGGOBGSA-N
Isomeric SMILESCCCCC\C=C\C(C)CCOC(C)=O
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
Classification
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(±)-(E)-3-Methyl-4-decen-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mo-9500000000-78d7cd930d1af2ccd3ceSpectrum
Predicted GC-MS(±)-(E)-3-Methyl-4-decen-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(±)-(E)-3-Methyl-4-decen-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5390000000-d223bd0b311b6b66fd3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9220000000-ac73be9a004ea51a06682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-29ae3694fff505b5fcd42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9010000000-3e55dab1ff9ca7426a5e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1d87506c20074ebcf0332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3790000000-a472c2cee427e77b41c02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9810000000-626eb3ffaddb5271619a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-53a9f052174f3cb6c2a62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00aj-9300000000-6f4e8f9da55cdc7ed8612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apm-9000000000-c8990d6d0cab52210e282021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9000000000-aefe62ca22052845b7a22021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32792
CRC / DFC (Dictionary of Food Compounds) IDCQK22-H:FOM50-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference