Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2018-05-28 23:33:21 UTC
Primary IDFDB012026
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl decanoate
DescriptionConstituent of many plants.
CAS Number110-42-9
Structure
Thumb
Synonyms
SynonymSource
Methyl decanoic acidGenerator
Capric acid methyl esterHMDB
Decanoic acid methyl esterHMDB
Decanoic acid, methyl esterHMDB
Decanoic acid,methyl esterHMDB
Metholene 2095HMDB
Methyl caprateHMDB
Methyl caprinateHMDB
Methyl N-caprateHMDB
Methyl N-decanoateHMDB
Methyl-N-caprateHMDB
N-Capric acid methyl esterHMDB
Uniphat a30HMDB
Methyl decanoatedb_source
Methyl n-capratebiospider
Methyl n-decanoatebiospider
Methyl-n-capratebiospider
N-capric acid methyl esterbiospider
Uniphat A30biospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.58ALOGPS
logP3.74ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability23.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC namemethyl decanoate
InChI IdentifierInChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
InChI KeyYRHYCMZPEVDGFQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(=O)OC
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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 70.92%; H 11.90%; O 17.18%DFC
Melting Point-18 oC
Boiling PointBp15 114°DFC
Experimental Water Solubility0.0044 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP4.41HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-f310ef64d02f2f67c70eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9000000000-6e2287350d21d8862470View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-0ef5d8592afad4041e91View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9100000000-c96b4aca87b5230e393dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-e9af40c8b9364ca00540View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-f310ef64d02f2f67c70eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-324c5edad3954d1eb94fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-9300000000-40215ccdec9f73350801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-bcb237e5472aa088742bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-4900000000-f20c6a89e0385d04af6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a4c7955ac6dd470b6262View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b5b667fdd4c8f97034eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-1900000000-36206ed11fb1e27f2ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-bdba0679fdbdca41879cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7759
ChEMBL IDCHEMBL2137647
KEGG Compound IDNot Available
Pubchem Compound ID8050
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33848
CRC / DFC (Dictionary of Food Compounds) IDHCQ58-J:HCQ57-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035690
HET IDNot Available
Flavornet ID110-42-9
GoodScent IDrw1040271
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
wine
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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.
floral
  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