Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2015-07-20 21:33:55 UTC
Primary IDFDB000744
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 10-undecenoate
DescriptionFlavouring ingredient. [CCD]
CAS Number111-81-9
Structure
Thumb
Synonyms
SynonymSource
10-Undecylenic acid methyl esterChEBI
Methyl 10-undecanoateChEBI
10-Undecylenate methyl esterGenerator
Methyl 10-undecanoic acidGenerator
Methyl 10-undecenoic acidGenerator
10-Hendecenoic acid, methyl esterHMDB
10-Undecenoic acid methyl esterHMDB
10-Undecenoic acid, methyl esterHMDB
Methyl 10-undecenateHMDB
Methyl ester OF 10-undecenoic acidHMDB
Methyl undecenateHMDB
Methyl undecenoateHMDB
Undecenoic acid, methyl esterHMDB
Undecylenic acid methyl esterHMDB
Undecylenic acid, methyl esterHMDB
Methyl 10-undecenoatebiospider
Methyl undec-10-enoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP4.44ALOGPS
logP3.88ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability24.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC namemethyl undec-10-enoate
InChI IdentifierInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChI KeyKISVAASFGZJBCY-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCCCCCCCC=C
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointFp ?27.5°DFC
Boiling PointBp10 124°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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 - EI-B (Non-derivatized)splash10-00m0-9200000000-050afee53e08a93ecb26View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9200000000-f1efe8e848066cb630a9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dj-9300000000-e0116ed5dfa3afdc94a4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9100000000-487cec931827f3f1b724View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00m1-9400000000-2ff1bcc56e21d64920aaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9100000000-e91d6f18ada053603952View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00m0-9200000000-050afee53e08a93ecb26View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9200000000-f1efe8e848066cb630a9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dj-9300000000-e0116ed5dfa3afdc94a4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9100000000-487cec931827f3f1b724View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00m1-9400000000-2ff1bcc56e21d64920aaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9100000000-e91d6f18ada053603952View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0as3-9500000000-f8c41f6981c790e7e958View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0900000000-6b22d982166dcd90f14fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-017j-4900000000-7563d96539444f42e053View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9100000000-7da463380284b6068789View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0a720c3fc9d2123611d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1900000000-1f0d99bf0a06120b4626View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-c0bf24509951fd87f189View in MoNA
ChemSpider ID7846
ChEMBL IDCHEMBL1591973
KEGG Compound IDNot Available
Pubchem Compound ID8138
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29585
CRC / DFC (Dictionary of Food Compounds) IDGZX43-E:BGS92-N
EAFUS ID2557
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019631
SuperScent ID8138
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
soapy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fatty
  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.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fungal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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