4-(ethenyloxy)butan-1-ol

• ChemBase ID: 145261
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C=COCCCCO
• Canonical SMILES: OCCCCOC=C
• InChI: InChI=1S/C6H12O2/c1-2-8-6-4-3-5-7/h2,7H,1,3-6H2
• InChIKey: HMBNQNDUEFFFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethenyloxy)butan-1-ol
• IUPAC Traditional name: 4-(ethenyloxy)butan-1-ol
• Synonyms: 1,4-Butanediol vinyl ether; 4-羟丁基乙烯基醚

Database IDs

• CAS Number: 17832-28-9
• EC Number: 241-793-5
• MDL Number: MFCD00080697
• PubChem SID: 162239469; 24865362
• PubChem CID: 87329

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.97072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5164442
• LogD (pH = 7.4): 0.5164442
• Log P: 0.5164442
• Molar Refractivity: 32.507 cm^3
• Polarizability: 12.852225 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Boiling Point: 95 °C/20 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.939 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-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: 99%
• Contains: 0.01% potassium hydroxide as stabilizer
• Linear Formula: H2C=CHO(CH2)4OH

DETAILS

Sigma Aldrich - 406198

Packaging
100 mL in poly bottle