Record Information
Version1.0
Creation date2011-09-21 00:19:11 UTC
Update date2015-07-21 06:57:21 UTC
Primary IDFDB022761
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxyoctanoic acid
Description3-Hydroxyoctanoic acid, also known as 3-hydroxy-octanoate or 3-OH-caprylic acid, 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. 3-Hydroxyoctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number14292-27-4
Structure
Thumb
Synonyms
SynonymSource
3-Hydroxy-octanoic acidChEBI
3-Hydroxycaprylic acidChEBI
3-OH Octanoic acidChEBI
3-OH-Caprylic acidChEBI
3HOChEBI
beta-Hydroxycaprylic acidChEBI
beta-Hydroxyoctanoic acidChEBI
beta-OH-Caprylic acidChEBI
beta-OH-Octanoic acidChEBI
3-Hydroxy-octanoateGenerator
3-HydroxycaprylateGenerator
3-OH OctanoateGenerator
3-OH-CaprylateGenerator
b-HydroxycaprylateGenerator
b-Hydroxycaprylic acidGenerator
beta-HydroxycaprylateGenerator
Β-hydroxycaprylateGenerator
Β-hydroxycaprylic acidGenerator
b-HydroxyoctanoateGenerator
b-Hydroxyoctanoic acidGenerator
beta-HydroxyoctanoateGenerator
Β-hydroxyoctanoateGenerator
Β-hydroxyoctanoic acidGenerator
b-OH-CaprylateGenerator
b-OH-Caprylic acidGenerator
beta-OH-CaprylateGenerator
Β-OH-caprylateGenerator
Β-OH-caprylic acidGenerator
b-OH-OctanoateGenerator
b-OH-Octanoic acidGenerator
beta-OH-OctanoateGenerator
Β-OH-octanoateGenerator
Β-OH-octanoic acidGenerator
3-HydroxyoctanoateGenerator
(+/-)-3-hydroxyoctanoateHMDB
(+/-)-3-hydroxyoctanoic acidHMDB
3-Hydroxy caprylic acidHMDB
3-Hydroxyoctanoic acid homopolymerHMDB
8:0(3-OH)HMDB
Poly-3-hydroxyoctanoateHMDB
Poly-3-hydroxyoctanoic acidHMDB
3-Hydroxyoctanoic acid, (S)-isomerHMDB
3-Hydroxy caprylateHMDB
3-Hydroxyoctanoic acidMeSH
(+/-)-3-Hydroxyoctanoatehmdb
(+/-)-3-Hydroxyoctanoic acidhmdb
3-hydroxy caprylic acidhmdb
3-hydroxy-octanoatehmdb
3-hydroxy-octanoic acidhmdb
B-hydroxyoctanoatehmdb
B-hydroxyoctanoic acidhmdb
beta-hydroxyoctanoatehmdb
beta-hydroxyoctanoic acidhmdb
β-hydroxycaprylateGenerator
β-hydroxycaprylic acidGenerator
β-hydroxyoctanoateGenerator
β-hydroxyoctanoic acidGenerator
β-OH-caprylateGenerator
β-OH-caprylic acidGenerator
β-OH-octanoateGenerator
β-OH-octanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility13.6 g/LALOGPS
logP1.44ALOGPS
logP1.47ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.79 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16O3
IUPAC name3-hydroxyoctanoic acid
InChI IdentifierInChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChI KeyNDPLAKGOSZHTPH-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(O)CC(O)=O
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
Classification
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
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
GC-MS3-Hydroxyoctanoic acid, 2 TMS, GC-MS Spectrumsplash10-00ov-5920000000-2c7ce12b4e2e186a597fSpectrum
GC-MS3-Hydroxyoctanoic acid, non-derivatized, GC-MS Spectrumsplash10-00ov-5920000000-2c7ce12b4e2e186a597fSpectrum
Predicted GC-MS3-Hydroxyoctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052o-9100000000-86a1d77a8518a5914fd9Spectrum
Predicted GC-MS3-Hydroxyoctanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-9350000000-f1efc144e4aa8ba19a72Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-5e3edbe20a72bc04aee4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-8900000000-64d2de5f37ff774bede7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-3532ef1933d1504375ebSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-65eeb84e30928c5f437aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aov-7900000000-6f869841cb09d5b95b79Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9100000000-823bb7a721ecff6253b5Spectrum
NMRNot Available
ChemSpider ID24791
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID26613
Pubchem Substance IDNot Available
ChEBI ID37098
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01954
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
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
FoodReference
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