(R,R)-2,3-butanediol (PAMDB120336)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120336
Identification
Name: (R,R)-2,3-butanediol
Description:The (R,R) diastereoisomer of butane-2,3-diol.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (R,R)-(−)-butane-2,3-diol
  • (R,R)-2,3-Butanediol
  • (R,R)-2,3-BUTANEDIOL
  • (R,R)-2,3-Butylene glycol
  • (R,R)-Butane-2,3-diol
  • (R,R)-butane-2,3-diol
Chemical Formula: C4H10O2
Average Molecular Weight: 90.122
Monoisotopic Molecular Weight: 90.06808
InChI Key: OWBTYPJTUOEWEK-QWWZWVQMSA-N
InChI:InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
CAS number: 24347-58-8
IUPAC Name:(2R,3R)-butane-2,3-diol
Traditional IUPAC Name: (R,R)-butane-2,3-diol
SMILES:CC(C(O)C)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 ClassOrganooxygen compounds
Class Alcohols and polyols
Sub ClassPolyols
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
Physical Properties
State: Liquid
Charge:0
Melting point: 19.7 °C
Experimental Properties:
PropertyValueReference
Melting Point19.7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.88Not Available
Predicted Properties
PropertyValueSource
Water Solubility603.0 mg/mLALOGPS
logP-0.59ALOGPS
logP-0.38ChemAxon
logS0.83ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.39 m3·mol-1ChemAxon
Polarizability9.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
(R,R)-2,3-butanediol + NAD+ → (R)-acetoin + NADH + Hydrogen ion
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
References
References:
  • Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB33007
DRUGBANKDB02418
CHEMSPIDER196452
PUBCHEM225936
CHEBI16982
LIGAND-CPDC03044
CAS24347-58-8