pent-4-en-2-ol

• ChemBase ID: 110847
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(O)CC=C
• Canonical SMILES: CC(CC=C)O
• InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3
• InChIKey: ZHZCYWWNFQUZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-2-ol
• IUPAC Traditional name: 4-penten-2-ol
• Synonyms: (±)-4-Penten-2-ol; Allyl methyl carbinol; 4-Penten-2-ol; 4-[EMTEM-2-OL; (+/-)-4-戊烯-2-醇; 烯丙基甲基甲醇; 4-戊烯-2-醇

Database IDs

• CAS Number: 625-31-0
• EC Number: 210-887-8
• MDL Number: MFCD00004556
• Beilstein Number: 1839744
• PubChem SID: 24887107; 162097006; 24898982
• PubChem CID: 12247

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.783173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.91790897
• LogD (pH = 7.4): 0.91790897
• Log P: 0.91790897
• Molar Refractivity: 26.5978 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Boiling Point: 115-116 °C(lit.); 115-116°C
• Flash Point: 30 °C; 30°C(86°F); 86 °F
• Density: 0.837; 0.837 g/mL at 25 °C(lit.)
• Refractive Index: 1.4240; n20/D 1.424; n20/D 1.424(lit.)

Safety Information

• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25; 7-33-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: H2C=CHCH2CH(OH)CH3

DETAILS

MP Biomedicals - 05216550

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8807

Packaging
5 g in glass bottle