| Common Name |
Methyl 10-undecenoate
| Description |
Methyl 10-undecenoate is a flavouring ingredient. [CCD]10-undecenoic acid, 9ci; me ester belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29585 (Methyl 10-undecenoate)
| Synonyms |
| Value |
Source |
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
| Chemical Formlia |
C12H22O2
| Average Molecliar Weight |
198.3019
| Monoisotopic Molecliar Weight |
198.161979948
| IUPAC Name |
methyl undec-10-enoate
| Traditional Name |
methyl undec-10-enoate
| CAS Registry Number |
111-81-9
| SMILES |
COC(=O)CCCCCCCCC=C
| InChI Identifier |
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
| InChI Key |
KISVAASFGZJBCY-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as fatty acid methyl esters. These 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.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Fatty Acyls
| Sub Class |
Fatty acid esters
| Direct Parent |
Fatty acid methyl esters
| Alternative Parents |
Methyl esters
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point27.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.003 mg/mLALOGPS
logP4.44ALOGPS
logP3.88ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m3·mol-1ChemAxon
Polarizability24.95 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000744
| KNApSAcK ID |
Not Available
| Chemspider ID |
7846
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29585
| Metagene Link |
HMDB29585
| METLIN ID |
Not Available
| PubChem Compound |
8138
| PDB ID |
Not Available
| ChEBI ID |
1115857
Product: BMS-5
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20855445
