(2Z)-but-2-ene-1,4-diol

• ChemBase ID: 139203
• 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/b2-1-
• InChIKey: ORTVZLZNOYNASJ-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-ene-1,4-diol
• IUPAC Traditional name: 2-butene-1,4-diol (cis)
• Synonyms: 1,4-Dihydroxy-cis-2-butene; cis-2-Butene-1,4-diol; 顺-2-丁烯-1,4-二醇; 顺式-2-丁烯-1,4-二醇

Database IDs

• CAS Number: 6117-80-2
• EC Number: 228-085-1
• MDL Number: MFCD00002924
• Beilstein Number: 1679241
• PubChem SID: 24892082; 24851489; 162233451
• PubChem CID: 643790

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

• Apperance: yellow
• Melting Point: 4-10 °C(lit.); 6-8°C
• Boiling Point: 131-132°C/12mm; 235 °C(lit.)
• Flash Point: 127 °C; 127°C(260°F); 260.6 °F
• Density: 1.070; 1.072 g/mL at 20 °C(lit.)
• Refractive Index: 1.4780; n20/D 1.478(lit.); n20/D 1.479

Safety Information

• RTECS: EM4970000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; 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: ≥96.0% (GC); 96%, remainder trans-isomer; 97%
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - B86206

Packaging
25, 500 g in glass bottle