pent-1-en-3-ol

• ChemBase ID: 110979
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CCC(O)C=C
• Canonical SMILES: CCC(C=C)O
• InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
• InChIKey: VHVMXWZXFBOANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-en-3-ol
• IUPAC Traditional name: 1-penten-3-ol
• Synonyms: Ethyl vinyl carbinol; 1-Penten-3-ol; pent-1-en-3-ol; 1-PENTEN-3-OL; 乙基乙烯基甲醇; 1-戊烯-3-醇

Database IDs

• CAS Number: 616-25-1
• EC Number: 210-472-1
• MDL Number: MFCD00004573
• Beilstein Number: 1719834; 1719833
• PubChem SID: 24887102; 24898956; 162096054; 24901796
• PubChem CID: 12020
• FEMA ID: 3584
• Council of Europe Number: 4025
• Flavis Number: 2.099

CALCULATED PROPERTIES

• Acid pKa: 17.45599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1517701
• LogD (pH = 7.4): 1.1517701
• Log P: 1.1517701
• Molar Refractivity: 26.3668 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C; 114-115 °C(lit.); 114-115°C
• Flash Point: 25°C(77°F); 28 °C; 82.4 °F
• Density: 0.838; 0.839 g/ml; 0.839 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.424(lit.); n20/D 1.425
• Hydrophobicity(logP): 0.848
• Organoleptic: butter; horseradish; green

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:10
• Safety Statements: 23-24/25; 7-33-60; S:9-16-29
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 98+%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH(OH)CH=CH2

DETAILS

MP Biomedicals - 05217299

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8602

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W358401

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 200 g in glass bottle
4 kg in steel drum