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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:18 UTC
Update Date2019-01-11 19:42:19 UTC
HMDB IDHMDB0031320
Secondary Accession Numbers
  • HMDB31320
Metabolite Identification
Common Name1,3-Butanediol
Description1,3-Butanediol is found in pepper (c. annuum). 1,3-Butanediol is a solvent for flavouring agents 1,3-Butanediol is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent
Structure
Data?1547235739
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
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
DescriptionThis compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ed-9000000000-c5284fbbfa520bd1fa8bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0100-9530000000-708a913526afb7cf3b0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-9bc550078151b0ce685eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-6607a8f9c47aca01083aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f14358cb649e12c55a7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-79782af5d75d3b8625a1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9000000000-3fe844f5e373efb7fcd2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-e0a5ac044021bf9e3e24JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-60200c691a2f25ef35caJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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 IDDB02202
Phenol Explorer Compound IDNot Available
FoodDB 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
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.. .