BUTYL OLEATE SULFATE (CHEM004918)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:56:17 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004918
Identification
Common NameBUTYL OLEATE SULFATE
ClassSmall Molecule
DescriptionSurfactant. Butyl oleate sulfate is used in dehydration of grapes to produce raisins and as a coating for citrus fruits.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl oleate sulphateGenerator
Butyl oleic acid sulfuric acidGenerator
Butyl oleic acid sulphuric acidGenerator
(Sulfooxy)-9-octadecenoic acid, 1-butyl esterHMDB
1-Butyl (sulfooxy)-9-octadecenoateHMDB
1-Butyl (sulfooxy)oleateHMDB
1-Butyl (sulphooxy)-9-octadecenoateHMDB
9-Octadecenoic acid, (sulfooxy)-, 1-butyl esterHMDB
Butyl (sulfooxy)-9-octadecenoate, 9ciHMDB
Butyl oleate, sulfatedHMDB
Butyl oleate, sulphatedHMDB
Sulfated butyl oleateHMDB
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonateGenerator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonateGenerator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonic acidGenerator
Chemical FormulaC22H42O6S
Average Molecular Mass434.630 g/mol
Monoisotopic Mass434.270 g/mol
CAS Registry Number38621-44-2
IUPAC Name{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonic acid
Traditional Name[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxysulfonic acid
SMILESCCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O
InChI IdentifierInChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+
InChI KeyDCFGGGCMICWSJX-SNAWJCMRSA-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
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • 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
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 Solubility8.0e-05 g/LALOGPS
logP3.81ALOGPS
logP6.87ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity117.97 m³·mol⁻¹ChemAxon
Polarizability52.88 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06ur-9747000000-9460ea698b410e3293f1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5018900000-eefc8273bbadc9ce98afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9076000000-92e52536046adaf521a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9140000000-665588c7a17027d6e7d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-4009800000-618b24217b86c0f6c0a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7j-6029100000-d8119a9836f71b38131cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-9012000000-6880903885d477875f9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019700000-7fbb6beef778a6799b4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cds-7059200000-687f586e5d162e78aa14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8940000000-de79315ac88d553a3d5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0002900000-af63813fcafb2adc030cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-4009600000-b860123769edf28a6413Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9001000000-250170c43b17858fc4a5Spectrum
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 IDHMDB0037511
FooDB IDFDB016589
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4940556
ChEBI ID175511
PubChem Compound ID6435867
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.