Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110701
Identification
Name: (S,S)-2,3-butanediol
Description:The (S,S) diastereoisomer of butane-2,3-diol.
Structure
Thumb
Synonyms:
  • (S,S)-butane-2,3-diol
  • (S,S)-2,3-butylene glycol
Chemical Formula: C4H10O2
Average Molecular Weight: 90.122
Monoisotopic Molecular Weight: 90.0680795652
InChI Key: OWBTYPJTUOEWEK-IMJSIDKUSA-N
InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
CAS number: Not Available
IUPAC Name:(2S,3S)-butane-2,3-diol
Traditional IUPAC Name: Not Available
SMILES:CC(C(C)O)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent 1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • secondary alcohol, glycol, butanediol (CHEBI:62064)
  • a 2,3-butanediol (CPD-346)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight90.122 g/molPubChem
XLogP3-0.9 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count1 PubChem
Exact Mass90.068 g/molPubChem
Monoisotopic Mass90.068 g/molPubChem
Topological Polar Surface Area40.5 A^2PubChem
Heavy Atom Count6 PubChem
Formal Charge0 PubChem
Complexity30.5 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
NIST Number108423 PubChem
Total Peaks25 PubChem
m/z Top Peak45 PubChem
m/z 2nd Highest43 PubChem
m/z 3rd Highest29 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CAS19132-06-0
ChEBI16812
ChemSpider388924
KEGGC03046
PubChem439888