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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:18 UTC
Update Date2023-02-21 17:20:21 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 a bitter and odorless tasting compound. 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.
Structure
Thumb
Synonyms
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -50 °CNot Available
Boiling Point207.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.290The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDC00052096
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 IDNot Available
Good Scents IDrw1018691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .