(2S)-but-3-ene-1,2-diol

• ChemBase ID: 152129
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C=C[C@@H](CO)O
• Canonical SMILES: O[C@@H](C=C)CO
• InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2/t4-/m0/s1
• InChIKey: ITMIAZBRRZANGB-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-but-3-ene-1,2-diol
• IUPAC Traditional name: (2S)-but-3-ene-1,2-diol
• Synonyms: (S)-3-Butene-1,2-diol; (S)-3-丁烯-1,2-二醇

Database IDs

• CAS Number: 62214-39-5
• MDL Number: MFCD00145261
• Beilstein Number: 4241981
• PubChem SID: 24851495; 162246274
• PubChem CID: 6999958

CALCULATED PROPERTIES

• Acid pKa: 14.014795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4176622
• LogD (pH = 7.4): -0.4176623
• Log P: -0.41766217
• Molar Refractivity: 23.3865 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

• Flash Point: 109 °C; 228.2 °F
• Density: 1.053 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.461

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - 19159

Packaging
100 mg in glass bottle