pent-3-en-2-ol

• ChemBase ID: 150009
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: C/C=C/C(C)O
• Canonical SMILES: C/C=C/C(O)C
• InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3/b4-3+
• InChIKey: GJYMQFMQRRNLCY-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-en-2-ol; (3E)-pent-3-en-2-ol
• IUPAC Traditional name: 3-penten-2-ol
• Synonyms: Methyl propenyl carbinol; 3-Penten-2-ol; 3-Penten-2-ol, predominantly trans; 甲基丙烯基甲醇; 3-戊烯-2-醇; 3-戊烯-2-醇，主要为反式

Database IDs

• CAS Number: 1569-50-2; 3899-34-1
• EC Number: 216-376-6
• MDL Number: MFCD00004544
• Beilstein Number: 1719841
• PubChem SID: 162244171; 24887106; 24847021
• PubChem CID: 5366239

CALCULATED PROPERTIES

• Acid pKa: 17.06959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0158827
• LogD (pH = 7.4): 1.0158827
• Log P: 1.0158827
• Molar Refractivity: 27.5163 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121 °C(lit.); 120-122 °C(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 0.837 g/mL at 20 °C(lit.); 0.843 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428; n20/D 1.428(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥90% (GC); 96%
• Grade: technical
• Linear Formula: CH3CH(OH)CH=CHCH3; CH3CH=CHCH(OH)CH3

DETAILS

Sigma Aldrich - 111287

Packaging
5, 25 g in glass bottle