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Showing Compound Methyl nonanoate (FDB003305)

Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2019-11-26 02:58:52 UTC
Primary IDFDB003305
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl nonanoate
DescriptionMethyl nonanoate, also known as methyl pelargonate or 1-nonanecarboxylate, 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. Based on a literature review a significant number of articles have been published on Methyl nonanoate.
CAS Number1731-84-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 nonanoic acid (ester)Generator, HMDB
Methyl n-nonanoatebiospider
Methyl nonanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.046 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-0fea4fadc7a2a00ae423Spectrum
GC-MSMethyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-854ee48fef9dd1f130aeSpectrum
GC-MSMethyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-6b14d9620e385334bcceSpectrum
GC-MSMethyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-0fea4fadc7a2a00ae423Spectrum
GC-MSMethyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9500000000-7cc501def8f3d350c53aSpectrum
Predicted GC-MSMethyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9200000000-878e9f6c148c07e64d0eSpectrum
Predicted GC-MSMethyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-1900000000-4402070c218e203615a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-7900000000-61dc588adbedf610479b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-69fc25e19392a49acb152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ef495fa573b5ca29865c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-1900000000-7cc4c16cfe631ca68cc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bf5aff0797e95e3fefdd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fu-9400000000-d9554b08e567c7b7aaea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-fb16125acbf705be93f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-0f2dc3cf27b3d6ff19df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-a368ddab2a736ce31cd52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-77df2e772271e6b945db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-f52e1747abcd8a716bd52021-09-22View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH IDNot Available
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