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

• ChemBase ID: 2157
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C[C@@H](O)[C@H](C)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+
• InChIKey: OWBTYPJTUOEWEK-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-butane-2,3-diol
• IUPAC Traditional name: (R,R)-2,3-butanediol; @(R,R)-2,3-butanediol
• Synonyms: meso-2,3-Butanediol; L-Butane-2,3-diol; (2S,3S)-Butane-2,3-diol; D-Butane-2,3-diol; (2R,3R)-Butane-2,3-diol; (R,R)-2,3-Butanediol; 内消旋-2,3-丁二醇

Database IDs

• CAS Number: 19132-06-0; 5341-95-7; 24347-58-8
• MDL Number: MFCD00063648; MFCD00077669
• Beilstein Number: 1718900
• PubChem SID: 160965611; 24851390; 46506166; 24862226
• PubChem CID: 220010

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -0.59
• LOG S: 0.83
• Solubility (Water): 6.03e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.); 32-36 °C
• Boiling Point: 179-182°C; 183-184 °C(lit.); 77-78°C/10mm
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 0.987; 0.988
• Refractive Index: 1.4330

Safety Information

• Storage Warning: Irritant; Irritant/Hygroscopic/Air Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: CH3CH(OH)CH(OH)CH3

DETAILS

DrugBank - DB02418

Drug information: experimental

Sigma Aldrich - 361461

Packaging
10 g in poly bottle