pent-1-en-3-one

• ChemBase ID: 147267
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CCC(=O)C=C
• Canonical SMILES: CCC(=O)C=C
• InChI: InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
• InChIKey: JLIDVCMBCGBIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-en-3-one
• IUPAC Traditional name: 1-penten-3-one
• Synonyms: Ethyl vinyl ketone; 1-Penten-3-one; 1-Penten-3-one; Ethyl vinyl ketone; pent-1-en-3-one; 乙基乙烯基酮; 1-戊烯-3-酮; 1-戊烯-3-酮

Database IDs

• CAS Number: 1629-58-9
• EC Number: 216-624-3
• MDL Number: MFCD00009316
• Beilstein Number: 1735857
• PubChem SID: 24901679; 24845658; 24894604; 162241457
• PubChem CID: 15394
• FEMA ID: 3382
• Council of Europe Number: 11179
• Flavis Number: 7.102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5631087
• LogD (pH = 7.4): 1.5631087
• Log P: 1.5631087
• Molar Refractivity: 25.4694 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C; 38 °C/60 mmHg(lit.)
• Flash Point: -10 °C; 14 °F; -6°C(21°F)
• Density: 0.844; 0.845 g/mL at 25 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.419; n20/D 1.419(lit.)
• Hydrophobicity(logP): 0.516
• Organoleptic: vegetable

Safety Information

• RTECS: SB3800000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3286; UN3286
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-23/24/25-34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45; 4-9-16-20-23-26-27-33-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H330-H314-H318; H225-H301 + H311 + H331-H314
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3286 3/PG 2
• Storage Temperature: -20°C; 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥97.0% (GC); 95%; 97%; 97%, stab.
• Grade: FG; Halal; Kosher; NI; purum
• Contains: ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer; 0.1% BHT as stabilizer; 0.1% tocopherol as stabilizer
• Linear Formula: C2H5COCH=CH2

DETAILS

Sigma Aldrich - W338206

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 80 g in glass bottle

Sigma Aldrich - E51309

Packaging
5, 25 g in glass bottle
Application
Reagent for annulation.1

Sigma Aldrich - 05020

Other Notes
Reagent for annelations; Review1,2