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Record Information
Version1.0
Creation Date2016-05-27 02:04:12 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042481
Identification
Common Nameω-hydroxylaurate
ClassSmall Molecule
DescriptionThe conjugate base of 12-hydroxylauric acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
12-HydroxydodecanoateChEBI
12-OH DodecanoateChEBI
12-OH LaurateChEBI
Omega-hydroxy laurateChEBI
Omega-hydroxydodecanoateChEBI
Omega-OH dodecanoateChEBI
12-Hydroxydodecanoic acidGenerator
12-OH Dodecanoic acidGenerator
12-OH Lauric acidGenerator
Omega-hydroxy lauric acidGenerator
Omega-hydroxydodecanoic acidGenerator
Omega-OH dodecanoic acidGenerator
Ω-hydroxylauric acidGenerator
Omega-hydroxylauric acidMeSH
12-Hydroxylauric acidMeSH
12-HydroxydodecanateChEBI
12-Hydroxydodecanic acidGenerator
ω-hydroxylauric acidGenerator
ω-hydroxylaateGenerator
ω-hydroxylaic acidGenerator
12-OH LaateGenerator
12-OH Laic acidGenerator
Omega-hydroxy laateGenerator
Omega-hydroxy laic acidGenerator
Chemical FormulaC12H23O3
Average Molecular Mass215.314 g/mol
Monoisotopic Mass215.165 g/mol
CAS Registry NumberNot Available
IUPAC Name12-hydroxydodecanoate
Traditional Name12-hydroxydodecanoate
SMILESOCCCCCCCCCCCC([O-])=O
InChI IdentifierInChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1
InChI KeyZDHCZVWCTKTBRY-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic anion
  • 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 Solubility0.1 g/LALOGPS
logP3.89ALOGPS
logP3.04ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity71.45 m³·mol⁻¹ChemAxon
Polarizability26.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0930000000-0b23d328e8b1a20dd3cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0910000000-9a41add9ea7982ac232cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr5-3900000000-5233f452d3fd035c0ed2View in MoNA
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 IDNot Available
FooDB IDFDB031312
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 ID36204
PubChem Compound ID9548810
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available