butane-1,2-diol

• ChemBase ID: 125098
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: OCC(O)CC
• Canonical SMILES: CCC(CO)O
• InChI: InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
• InChIKey: BMRWNKZVCUKKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,2-diol
• IUPAC Traditional name: 1,2-butanediol
• Synonyms: 1,2-Dihydroxybutane; α-Butylene glycol; 1,2-Butanediol; 1,2-Butylene glycol; 1,2-Butanediol; butane-1,2-diol; 1,2-丁烯二醇; 1,2-丁二醇

Database IDs

• CAS Number: 584-03-2
• EC Number: 209-527-2
• MDL Number: MFCD00004570
• Beilstein Number: 969169
• PubChem SID: 162219448; 24850375; 24851376
• PubChem CID: 11429
• CHEBI ID: 52682
• Chemspider ID: 10948
• Unique Ingredient Identifier: RUN0H01QEU
• Wikipedia Title: 1,2-Butanediol

CALCULATED PROPERTIES

• Acid pKa: 14.274912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26958168
• LogD (pH = 7.4): -0.2695817
• Log P: -0.26958168
• Molar Refractivity: 23.4964 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: miscible in water; soluble in ethanol, acetone; sparingly soluble in esters and ethers; insoluble in hydrocarbons
• Melting Point: -50 °C
• Boiling Point: 191-192 °C/747 mmHg(lit.); 195–196.9 °C; 96.5 °C (10 mmHg)
• Flash Point: 199.4 °F; 90 °C; 93 °C
• Density: 1.0023 g/cm^3 (20 °C); 1.006 g/mL at 25 °C(lit.)
• Refractive Index: 1.4378 (20 °C); n20/D 1.438; n20/D 1.438(lit.)
• Hydrophobicity(logP): -0.531
• Viscosity: 7.3 mPa s (20 °C)
• Std enthalpy of combustion: -2479 kJ/mol
• Std enthalpy of formation: -532.8 kJ/mol

Safety Information

• RTECS: EK0380000
• German water hazard class: 2
• EU Index: not listed
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 177652

Packaging
250 g in poly bottle