Record Information
Version1.0
Creation date2010-04-08 22:08:43 UTC
Update date2018-05-28 23:25:01 UTC
Primary IDFDB009643
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutyl 10-undecenoate
DescriptionIsobutyl 10-undecenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl 10-undecenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number5421-27-2
Structure
Thumb
Synonyms
SynonymSource
Isobutyl 10-undecenoic acidGenerator
10-Undecenoic acid, 2-methylpropyl esterHMDB
Isobutyl undec-10-enoateHMDB
Isobutyl undecylenateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.00063 g/LALOGPS
logP5.66ALOGPS
logP5.12ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.64 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H28O2
IUPAC name2-methylpropyl undec-10-enoate
InChI IdentifierInChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3
InChI KeyYXJSBTYPYXKWDB-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)CCCCCCCCC=C
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsobutyl 10-undecenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4u-9800000000-d8917ecae4099d6a9ac5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9580000000-367c087ef230d07f0eeeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-d7f8029ecf6dd685389dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-26fbbcc73dc3b06128d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-2790000000-5d310d60f255acf3f054Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015i-3920000000-d554b8d9c5cd13129fd3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05to-9500000000-05c220bb8cec0d013e4eSpectrum
NMRNot Available
ChemSpider ID71774
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID79457
Pubchem Substance IDNot Available
ChEBI ID46643
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32347
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1882
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1448481
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
fatty
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference