Record Information
Version1.0
Creation date2011-03-30 21:41:50 UTC
Update date2019-11-26 03:20:51 UTC
Primary IDFDB021754
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl (±)-3-hydroxyoctanoate
DescriptionEthyl (±)-3-hydroxyoctanoate 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 Ethyl (±)-3-hydroxyoctanoate.
CAS Number7367-90-0
Structure
Thumb
Synonyms
SynonymSource
Ethyl (±)-3-hydroxyoctanoic acidGenerator
Ethyl (±)-3-hydroxyoctanoatemanual
Ethyl 3-hydroxycaprylatemanual
Ethyl 3-hydroxyoctanoatemanual
Predicted Properties
PropertyValueSource
Water Solubility3.59 g/LALOGPS
logP2.04ALOGPS
logP1.97ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.31 m³·mol⁻¹ChemAxon
Polarizability21.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O3
IUPAC nameethyl 3-hydroxyoctanoate
InChI IdentifierInChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3
InChI KeyVGWUJHSTGYCXQQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(O)CC(=O)OCC
Average Molecular Weight188.267
Monoisotopic Molecular Weight188.141244504
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
  • Beta-hydroxy acid
  • Hydroxy acid
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionOilDFC
Mass CompositionC 63.80%; H 10.71%; O 25.49%DFC
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
Predicted GC-MSEthyl (±)-3-hydroxyoctanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-9300000000-d7e7fa271119b4d4ec61Spectrum
Predicted GC-MSEthyl (±)-3-hydroxyoctanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bi-9110000000-8930c2363f5cab64c50fSpectrum
Predicted GC-MSEthyl (±)-3-hydroxyoctanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-1900000000-92699f29505f35c98fbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fv-7900000000-fb359f56c628fb190694Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-092a0447dfe1e95de65aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2900000000-9904cd70f58eab531f93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000g-9800000000-f092bfc6d795b7357cfdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9200000000-cc948caa96fce48311dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00y0-9300000000-e82fcebbb1065494fc20Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-8fe7b5d3cadf1e59a921Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b96558d87a7bce61771dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-7900000000-d2bb0b9ecf394c28e7d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mw-9200000000-d1ac62e2a32db0d347d7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9000000000-23805497aa20445e392dSpectrum
NMRNot Available
ChemSpider ID99620
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID110975
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41600
CRC / DFC (Dictionary of Food Compounds) IDDCC28-Q:BCG04-E
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 IDrw1447761
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
Flavours
FlavorCitations
winey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference