(2S,3S)-butane-2,3-diol

• ChemBase ID: 149267
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C[C@@H]([C@H](C)O)O
• Canonical SMILES: C[C@@H]([C@@H](O)C)O
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
• InChIKey: OWBTYPJTUOEWEK-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-butane-2,3-diol
• IUPAC Traditional name: (S,S)-butane-2,3-diol
• Synonyms: (2S,3S)-(+)-2,3-Butanediol; (S,S)-2,3-Butanediol; L-(+)-2,3-Butanediol; (2S,3S)-(+)-2,3-丁二醇; (S,S)-2,3-丁二醇; L-(+)-2,3-丁二醇

Database IDs

• CAS Number: 19132-06-0
• MDL Number: MFCD00063648
• Beilstein Number: 1718899
• PubChem SID: 162243435; 24858085; 24851388
• PubChem CID: 439888

CALCULATED PROPERTIES

• Acid pKa: 14.224482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37552902
• LogD (pH = 7.4): -0.3755291
• Log P: -0.37552902
• Molar Refractivity: 23.3912 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-179 °C(lit.); 179-182 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.987 g/mL at 25 °C(lit.); 0.992 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.433; n20/D 1.433(lit.)
• Optical Rotation: [α]20/D +13±1°, neat; [α]20/D +13°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (sum of enantiomers, GC); 97%
• Grade: for chiral derivatization
• Optical Purity: ee: 99% (GLC); enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: CH3CH(OH)CH(OH)CH3
• Empirical Formula (Hill Notation): C4H10O2

DETAILS

Sigma Aldrich - 300349

Packaging
1, 5 g in glass bottle
500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 300349.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.