Butyl Oleate (CHEM010183)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:18:02 UTC
Update Date2016-11-09 01:14:09 UTC
Accession NumberCHEM010183
Identification
Common NameButyl Oleate
ClassSmall Molecule
DescriptionA fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Butyl oleateChEBI
Butyl 9-octadecenoateChEBI
Butyl oleateChEBI
Oleic acid, butyl esterChEBI
1-Butyl oleic acidGenerator
Butyl 9-octadecenoic acidGenerator
Butyl oleic acidGenerator
Oleate, butyl esterGenerator
N-Butyl oleic acidGenerator
Butyl (Z)-octadec-9-enoic acidGenerator, HMDB
ButyloleateMeSH, HMDB
Chemical FormulaC22H42O2
Average Molecular Mass338.576 g/mol
Monoisotopic Mass338.318 g/mol
CAS Registry Number142-77-8
IUPAC Namebutyl (9Z)-octadec-9-enoate
Traditional Namebutyl oleate
SMILES[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC
InChI IdentifierInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChI KeyWIBFFTLQMKKBLZ-SEYXRHQNSA-N
Chemical Taxonomy
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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP8.78ALOGPS
logP8.25ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity106.04 m³·mol⁻¹ChemAxon
Polarizability45.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0532-9510000000-dd143b124a3fc321e55dSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1019000000-895c7df9bb1bbb45c1bfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0532-9510000000-dd143b124a3fc321e55dSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1019000000-895c7df9bb1bbb45c1bfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-8590000000-c6e4613606e7a042f55bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1149000000-f179ffe71f167da8dc29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avr-8492000000-976673482dfae0dbe8a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9540000000-7ecd11c9a759a9cdd091Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-1089000000-c89a782911ccc2029301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-2091000000-e5e9fbed6c104fc134edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g3-9060000000-61a54c4d1cd6456b20a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0049000000-af9c7d8454fe61e7dc59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1069000000-5bdf3fd3feebe7f9ac65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-4190000000-8b6f89fc0c69be4ba0fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4189000000-5579b5d5749167d4f37cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9472000000-81a992fb2307bedbde19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-c395c9b6672262d40616Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062659
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID82946
PubChem Compound ID5354342
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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