Record Information
Version1.0
Creation date2010-04-08 22:08:58 UTC
Update date2018-05-28 23:26:54 UTC
Primary IDFDB010108
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePolyoxyethylene (600) mono- ricinoleate
DescriptionPolyoxyethylene (600) monoricinoleate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Polyoxyethylene (600) monoricinoleate.
CAS Number9004-97-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00028 g/LALOGPS
logP7.06ALOGPS
logP6.42ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity103.11 m³·mol⁻¹ChemAxon
Polarizability44.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H40O3
IUPAC namepropyl (9E)-12-hydroxyoctadec-9-enoate
InChI IdentifierInChI=1S/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+
InChI KeySFPNSCZLRJDTGT-SDNWHVSQSA-N
Isomeric SMILESCCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC
Average Molecular Weight340.5405
Monoisotopic Molecular Weight340.297745146
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Fatty acid ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPolyoxyethylene (600) mono- ricinoleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-5962000000-c04be2234db8fc55717fSpectrum
Predicted GC-MSPolyoxyethylene (600) mono- ricinoleate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dr-9367000000-f4a63dc09b108df614b6Spectrum
Predicted GC-MSPolyoxyethylene (600) mono- ricinoleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPolyoxyethylene (600) mono- ricinoleate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0039000000-59bbec1b3bbadd2a9a6f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-9182000000-132615367a4cf25c6dd92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9310000000-a30c7bf107bd2a25842d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-1069000000-e4e2b135a6c97c8d81ac2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-2091000000-d2476d680050ee6aac762017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9260000000-daca4c5d48ede1012d712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0089000000-f1f91ab750f534b733062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-1294000000-31583b6fcb0a6704e2062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-4190000000-2f2d7bb11d0c4ea422852021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-2269000000-15704e1cd37a8f91cc9d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-075c-9746000000-9247c9f34a460536a3522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-f151e1b6369c2f32c9bf2021-09-24View Spectrum
NMRNot Available
ChemSpider ID11338693
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22321485
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32476
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3091
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference