pent-3-en-2-one

• ChemBase ID: 145814
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: C/C=C/C(=O)C
• Canonical SMILES: C/C=C/C(=O)C
• InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
• InChIKey: LABTWGUMFABVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-en-2-one; (3E)-pent-3-en-2-one
• IUPAC Traditional name: 3-penten-2-one; (E)-3-penten-2-one
• Synonyms: Methyl propenyl ketone; 3-Penten-2-one; pent-3-en-2-one; 甲基丙烯基酮; 3-戊烯-2-酮

Database IDs

• CAS Number: 625-33-2
• EC Number: 210-888-3
• MDL Number: MFCD00009290
• Beilstein Number: 1633505
• PubChem SID: 162240016; 24887108; 24848542; 24901691
• PubChem CID: 637920
• FEMA ID: 3417
• Council of Europe Number: 666
• Flavis Number: 7.044

CALCULATED PROPERTIES

• Acid pKa: 19.861101
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2492079
• LogD (pH = 7.4): 1.2492079
• Log P: 1.2492079
• Molar Refractivity: 26.516 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121°C; 121-124 °C(lit.)
• Flash Point: 21 °C; 21°C(69°F); 69.8 °F
• Density: 0.862; 0.862 g/mL at 25 °C(lit.)
• Refractive Index: 1.4355; n20/D 1.437; n20/D 1.437(lit.)
• Vapor Pressure: 760 mmHg ( 121 °C)
• Hydrophobicity(logP): 0.516
• Organoleptic: fruity

Safety Information

• RTECS: SB3850000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-21-36/37/38; 11-21-36/37/38
• Safety Statements: 16-26-33-36/37/39; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H311-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P312; P210-P303+P361+P353-P305+P351+P338-P361-P405-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 1992 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~60% (GC); ≥70%; 70%; 95%; tech. 85%
• Grade: Halal; Kosher; NI; technical
• Impurities: <2% ethanol; 30% mesityl oxide
• Linear Formula: CH3CH=CHCOCH3

DETAILS

Sigma Aldrich - 145017

Packaging
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 145017.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W341703

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

• Undergoes conjugate addition with Ethyl nitroacetate, A14433. The resulting -nitro ketone can be reductively cyclized to a pyrrole in high yield: Tetrahedron Lett., 36, 9469 (1995):