Record Information
Version1.0
Creation date2011-09-21 01:45:47 UTC
Update date2019-11-26 03:21:29 UTC
Primary IDFDB028836
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name8-Methylnonenoate
Description8-methyl-nonenoic acid is a fatty acid derivative from leucine/valine pathway.8-methyl-nonenoic acid plays a crucial role in determining the efficacy of capsaicin levels.It was evident that significantly high capsaicin was produced when 8-methyl-nonenoic acid was supplied individually and in combination with vanillylamine. This suggests that 8-methyl-nonenoic acid is very close in pathway, leading to capsaicin biosynthesis, and although vanillylamine is present in abundance, the quantity of 8-methyl-nonenoic acid determines the pungency in placental tissues of Capsicum. [HMDB]. 8-Methylnonenoate is found in many foods, some of which are peanut, groundcherry, chinese cinnamon, and mamey sapote.
CAS Number59320-77-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP3.16ALOGPS
logP3.07ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.54 m³·mol⁻¹ChemAxon
Polarizability20.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name(6E)-8-methylnon-6-enoic acid
InChI IdentifierInChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
InChI KeyOCALSPDXYQHUHA-FNORWQNLSA-N
Isomeric SMILESCC(C)\C=C\CCCCC(O)=O
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Unsaturated fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-MS8-Methylnonenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053f-9200000000-688e28fa975ee705c9f3Spectrum
Predicted GC-MS8-Methylnonenoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0110-9300000000-940dc382a5903594359fSpectrum
Predicted GC-MS8-Methylnonenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-fda65778db4ffca5f3632017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-6900000000-269bd29f2cd6f639795d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-a320e46dd54d7957025c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-261549081e16976cd4512017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gdi-0900000000-029b1cb6cba53ed43aa32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-c0aeae4ae4b6da7882b32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07cs-9500000000-c76d53851ff80243790c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9100000000-b9f9406d227fe6a73b3d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9000000000-6fd8bfd1796fa825d4b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ef825f3c5eff799afbfc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-1900000000-1fcdeeb0832b0ba425dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b081311f7328140744d62021-09-22View Spectrum
NMRNot Available
ChemSpider ID4517892
ChEMBL IDNot Available
KEGG Compound IDC18202
Pubchem Compound ID5365959
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12183
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Processing...
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