Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2018-05-28 22:44:03 UTC
Primary IDFDB003305
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl nonanoate
DescriptionFlavouring ingredient. Isolated from cloves, hops, hyssop oil, vanilla and some wines. Methyl nonanoate is found in many foods, some of which are cereals and cereal products, fruits, herbs and spices, and alcoholic beverages.
CAS Number1731-84-6
Structure
Thumb
Synonyms
SynonymSource
1-Nonanecarboxylic acidChEBI
Methyl ester nonanoic acidChEBI
Methyl N-nonanoateChEBI
Methyl nonylateChEBI
Methyl pelargonateChEBI
Pelargonic acid methyl esterChEBI
1-NonanecarboxylateGenerator
Methyl ester nonanoateGenerator
Methyl N-nonanoic acidGenerator
Methyl nonylic acidGenerator
Methyl pelargonic acidGenerator
Pelargonate methyl esterGenerator
Methyl nonanoic acidGenerator
FEMA 2724HMDB
Nonanoic acid methyl esterHMDB
Methyl n-nonanoatebiospider
Methyl nonanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.96ALOGPS
logP3.29ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.65 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC namemethyl nonanoate
InChI IdentifierInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
InChI KeyIJXHLVMUNBOGRR-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC(=O)OC
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointMp -35°DFC
Boiling PointBp8 88-91°DFC
Experimental Water Solubility0.0229 mg/mL at 25 oCWASIK,SP et al. (1981)
Experimental logP4.32TEWARI,YB ET AL. (1982)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd18 0.88DFC
Refractive Indexn25D 1.4302DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-0fea4fadc7a2a00ae423View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-854ee48fef9dd1f130aeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-6b14d9620e385334bcceView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-0fea4fadc7a2a00ae423View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-7cc501def8f3d350c53aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-878e9f6c148c07e64d0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-1900000000-4402070c218e203615a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-7900000000-61dc588adbedf610479bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-69fc25e19392a49acb15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ef495fa573b5ca29865cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-1900000000-7cc4c16cfe631ca68cc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bf5aff0797e95e3fefddView in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID14846
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15606
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01631
HMDB IDHMDB31264
CRC / DFC (Dictionary of Food Compounds) IDCVW57-M:CVW54-J
EAFUS ID2415
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNON
Flavornet ID1731-84-6
GoodScent IDrw1032801
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
coconut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  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