butane-2,3-diol

• ChemBase ID: 107451
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: CC(O)C(C)O
• Canonical SMILES: CC(C(O)C)O
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
• InChIKey: OWBTYPJTUOEWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-2,3-diol
• IUPAC Traditional name: butane-2,3-diol; 2,3-butanediol
• Synonyms: 2,3-Butanediol; 2,3-BUTANEDIOL; 2,3-Butylene glycol; Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-丁烯二醇; 2,3-丁二醇

Database IDs

• CAS Number: 513-85-9
• EC Number: 208-173-6
• MDL Number: MFCD00004523
• Beilstein Number: 969165
• PubChem SID: 24851398; 24892073; 24851392; 162094065
• PubChem CID: 262
• Chemspider ID: 257
• Wikipedia Title: 2,3-Butanediol

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

• Melting Point: 25 °C(lit.); 25°C
• Boiling Point: 177°C; 183-184 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.987 g/mL; 1.002 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.433(lit.); n20/D 1.438

Safety Information

• RTECS: EK0532000
• German water hazard class: 3
• Risk Statements: R11
• Safety Statements: S2 S7 S16
• LD50: 5462 mg/kg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 96%; 98%
• Grade: puriss.; purum
• Linear Formula: CH3CH(OH)CH(OH)CH3

DETAILS

Sigma Aldrich - B84904

Packaging
100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B84904.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.