butane-1,4-diol; ethane-1,2-diol

• ChemBase ID: 137697
• Molecular Formular: C6H16O4
• Molecular Mass: 152.18884
• Monoisotopic Mass: 152.10485899
• SMILES: C(CCO)CO.C(CO)O
• Canonical SMILES: OCCCCO.OCCO
• InChI: InChI=1S/C4H10O2.C2H6O2/c5-3-1-2-4-6;3-1-2-4/h5-6H,1-4H2;3-4H,1-2H2
• InChIKey: KQBTUOVABZLXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,4-diol; ethane-1,2-diol
• IUPAC Traditional name: 1,4-butanediol; ethylene glycol
• Synonyms: α-Hydro-ω-hydroxypoly(oxy-1,4-butanediyl, oxy-1,2-ethanediyl); Polytetrahydrofuran, linear-chain polymer with oxirane; α-氢-ω-羟基聚(氧代-1,4-丁二基，氧代-1,2-乙二基); 聚四氢呋喃，与环氧乙烷的直链聚合物

Database IDs

• CAS Number: 27637-03-2
• PubChem SID: 162231959
• PubChem CID: 18380939

CALCULATED PROPERTIES

• Acid pKa: 15.669728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63135666
• LogD (pH = 7.4): -0.63135666
• Log P: -0.63135666
• Molar Refractivity: 24.0636 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Mol. Weight: average Mn ~1,250