Record Information
Version1.0
Creation date2010-04-08 22:05:57 UTC
Update date2019-11-26 02:59:36 UTC
Primary IDFDB003805
Secondary Accession Numbers
  • FDB018982
Chemical Information
FooDB NameMethyl-beta-hydroxyhexanoate
DescriptionMethyl (±)-3-hydroxyhexanoate, also known as methyl-b-hydroxyhexanoic acid or fema 3508, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Methyl (±)-3-hydroxyhexanoate is found, on average, in the highest concentration within pineapples (Ananas comosus). This could make methyl (±)-3-hydroxyhexanoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl (±)-3-hydroxyhexanoate.
CAS Number21188-58-9
Structure
Thumb
Synonyms
SynonymSource
Methyl (±)-3-hydroxyhexanoic acidGenerator
FEMA 3508HMDB
Hexanoic acid, 3-hydroxy-, methyl esterHMDB
Methyl 3-hydroxycaproateHMDB
Methyl 3-hydroxyhexanoateHMDB
Methyl 3-hydroxyhexanoic acidHMDB
Methyl-b-hydroxyhexanoateHMDB
Methyl-b-hydroxyhexanoic acidHMDB
Methyl-beta-hydroxyhexanoic acidHMDB
Methyl-β-hydroxyhexanoateHMDB
Methyl-β-hydroxyhexanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility97.1 g/LALOGPS
logP0.82ALOGPS
logP0.73ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.36 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O3
IUPAC namemethyl 3-hydroxyhexanoate
InChI IdentifierInChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
InChI KeyACCRBMDJCPPJDX-UHFFFAOYSA-N
Isomeric SMILESCCCC(O)CC(=O)OC
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
Classification
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Predicted GC-MSMethyl-beta-hydroxyhexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9100000000-76ce6b24ff6c91c1b118Spectrum
Predicted GC-MSMethyl-beta-hydroxyhexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009f-9400000000-e0559745335a70b91aa8Spectrum
Predicted GC-MSMethyl-beta-hydroxyhexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl-beta-hydroxyhexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-3900000000-638451cc2f9adccc74e22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mk-9600000000-f78c507102fb2592b5b62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4cc7deef173d62a946052016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-36828f7c5bd2b027303b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vk-9700000000-14c3c73162b281952bc42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d8a6d6569dd1f366079a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0avj-9200000000-36745011f80d48b7e7992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-534ff809617191d0575a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a61fae1aab19796290ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4900000000-1fa615ba849c2b95e9742021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9200000000-cbc89d9297e003b93cb72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1b4e0b4165b7a7f81e9b2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDMETHYL-BETA-HYDROXYHEXANOATE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).