but-3-ene-1,2-diol

• ChemBase ID: 144791
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C=CC(CO)O
• Canonical SMILES: OC(C=C)CO
• InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
• InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-ene-1,2-diol
• IUPAC Traditional name: 3-butene-1,2-diol
• Synonyms: 3-Butene-1,2-diol; 3,4-Dihydroxy-1-butene; 3,4-Dihydroxy-1-butene; Erythrol; 1-Butene-3,4-diol; (±)-3-Butene-1,2-diol; 3-丁烯-1,2-二醇; 丁烯二醇; (±)-3-丁烯-1,2-二醇

Database IDs

• CAS Number: 497-06-3
• EC Number: 207-835-1
• MDL Number: MFCD00239410
• Beilstein Number: 1633578
• PubChem SID: 162239003; 24851493; 24872379
• PubChem CID: 10338

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

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Boiling Point: 195 °C/733 mmHg(lit.); 196.5 °C(lit.)
• Density: 1.047 g/mL at 20 °C(lit.); 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.5% (GC); ≥99%
• Grade: puriss.
• Linear Formula: CH2=CHCH(OH)CH2OH

DETAILS

Sigma Aldrich - 488216

Packaging
25, 100 mL in glass bottle

Toronto Research Chemicals - B690165

Decomposition product of Erythritol.

REFERENCES

• Minerath, E., et al.: Environ. Sci. Technol., 43, 8133 (2009)
• Barshteyn, N., et al.: Chem. Res. Toxicol., 22, 1163 (2009)
• Filser, J., et al.: Toxicol. Sci., 114, 25 (2009)