but-2-ene-1,4-diol

• ChemBase ID: 156794
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C(/C=C/CO)O
• Canonical SMILES: OC/C=C/CO
• InChI: InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2
• InChIKey: ORTVZLZNOYNASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-ene-1,4-diol
• IUPAC Traditional name: 2-butene-1,4-diol
• Synonyms: 2-Butene-1,4-diol; 2-丁烯-1,4-二醇

Database IDs

• CAS Number: 110-64-5
• EC Number: 203-787-0
• MDL Number: MFCD00063207
• Beilstein Number: 1735815
• PubChem SID: 162250931
• PubChem CID: 175854

CALCULATED PROPERTIES

• Acid pKa: 15.3322315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6814634
• LogD (pH = 7.4): -0.6814634
• Log P: -0.6814634
• Molar Refractivity: 24.8722 cm^3
• Polarizability: 9.1106615 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 °C(lit.)
• Boiling Point: 131.5 °C/12 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.); n20/D 1.479

Safety Information

• RTECS: EM4970000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (sum of isomers, GC)
• Grade: purum
• Impurities: ≤0.1% 2-butyne-1,4-diol (GC); ≤1% 1,4-butanediol (GC)
• Linear Formula: HOCH2CH=CHCH2OH

DETAILS

Sigma Aldrich - 03781

Other Notes
ratio of isomers ~1:1