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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:18 UTC
Update Date2019-07-23 06:08:29 UTC
HMDB IDHMDB0031320
Secondary Accession Numbers
  • HMDB31320
Metabolite Identification
Common Name1,3-Butanediol
Description1,3-Butanediol, also known as b-butylene glycol or BD, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 1,3-Butanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,3-Butanediol is a bitter and odorless tasting compound. Outside of the human body, 1,3-Butanediol has been detected, but not quantified in, several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make 1,3-butanediol a potential biomarker for the consumption of these foods. A butanediol compound having two hydroxy groups in the 1- and 3-positions. 1,3-Butanediol is a potentially toxic compound.
Structure
Data?1563862109
Synonyms
ValueSource
(RS)-1,3-ButandiolChEBI
1,3 Butylene glycolChEBI
1,3-ButandiolChEBI
1,3-Butylene glycolChEBI
1,3-ButylenglykolChEBI
1,3-DihydroxybutaneChEBI
1-Methyl-1,3-propanediolChEBI
beta-Butylene glycolChEBI
Methyltrimethylene glycolChEBI
b-Butylene glycolGenerator
Β-butylene glycolGenerator
(+/-)-1,3-butanediolHMDB
(.+/-.)-1,3-butanediolHMDB
(R)-(-)-Butane-1,3-diolHMDB
(R)-1,3-ButanediolHMDB
(S)-(+)-1,3-ButanediolHMDB
(S)-(+)-Butane-1,3-diolHMDB
(S)-1,3-ButanediolHMDB
1,3-ButanodiolHMDB
BDHMDB
Butane-1,3-diolHMDB
Butylene glycolHMDB
DL-1,3-ButanediolHMDB
1,3-ButanediolChEBI
1,3-Butylene glycol, (14)C-labeledMeSH
1,3-Butylene glycol, (R)-isomerMeSH
1,3-Butylene glycol, (S)-isomerMeSH
1,3-Butylene glycol, (DL)-isomerMeSH
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Namebutane-1,3-diol
Traditional Name1,3-butanediol
CAS Registry Number107-88-0
SMILES
CC(O)CCO
InChI Identifier
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyPUPZLCDOIYMWBV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point< -50 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility742 g/LALOGPS
logP-0.59ALOGPS
logP-0.73ChemAxon
logS0.92ALOGPS
pKa (Strongest Acidic)15.41ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.84 m³·mol⁻¹ChemAxon
Polarizability9.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ed-9000000000-c5284fbbfa520bd1fa8bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0100-9530000000-708a913526afb7cf3b0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-9bc550078151b0ce685eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-6607a8f9c47aca01083aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f14358cb649e12c55a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-79782af5d75d3b8625a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9000000000-3fe844f5e373efb7fcd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-e0a5ac044021bf9e3e24Spectrum
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-60200c691a2f25ef35caSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003379
KNApSAcK IDNot Available
Chemspider ID13837670
KEGG Compound IDC20335
BioCyc IDCPD-12276
BiGG IDNot Available
Wikipedia Link1,3-Butanediol
METLIN IDNot Available
PubChem Compound7896
PDB IDNot Available
ChEBI ID52683
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .