Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110698
Identification
Name: (S)-acetoin
Description:Not Available
Structure
Thumb
Synonyms:
  • (S)-2-acetoin
  • L-(+)-acetoin
  • (+)-acetoin
  • (S)-acetylmethylcarbinol
Chemical Formula: C4H8O2
Average Molecular Weight: 88.052429501
Monoisotopic Molecular Weight: 88.052429501
InChI Key: ROWKJAVDOGWPAT-VKHMYHEASA-N
InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(O)C(=O)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Acyloins
Alternative Parents
Substituents
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • methyl ketone (CHEBI:15688)
  • Oxygenated hydrocarbons (LMFA12000020)
  • acetoin (CPD-255)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass88.1050ChemAxon
logP-0.0438ChemAxon
H-bond acceptors2ChemAxon
H-bond donors1ChemAxon
Rotatable bonds1ChemAxon
PSA37.3000ChemAxon
RO5 violations0ChemAxon
RO3 violations0ChemAxon
Refractivity22.7038ChemAxon
Atoms14ChemAxon
Rings0ChemAxon
Heavy atoms6ChemAxon
Hydrogen atoms8ChemAxon
Heteroatoms2ChemAxon
N/O atoms2ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
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
PseudoCycCPD-255