(3E)-3-methylpent-3-en-2-one

• ChemBase ID: 74191
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=C(C)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)C)\C
• InChI: InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
• InChIKey: ZAMCMCQRTZKGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-methylpent-3-en-2-one; 3-methylpent-3-en-2-one
• IUPAC Traditional name: (3E)-3-methylpent-3-en-2-one; 3-methylpent-3-en-2-one
• Synonyms: 3-Methyl-3-penten-2-one, (E)+(Z); 3-Methyl-4-oxopent-2-ene; 3-Methylpent-3-en-2-one; 3-Methyl-3-penten-2-one; 3-甲基-3-戊烯-2-酮, (E)+(Z); 3-甲基-3-戊烯-2-酮

Database IDs

• CAS Number: 565-62-8
• EC Number: 209-283-7
• MDL Number: MFCD00151839
• Beilstein Number: 1719967
• PubChem SID: 24885844; 162039110
• PubChem CID: 5364579

CALCULATED PROPERTIES

• Acid pKa: 19.731564
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6447583
• LogD (pH = 7.4): 1.6447583
• Log P: 1.6447583
• Molar Refractivity: 30.8731 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 138°C
• Flash Point: 34 °C; 34°C(93°F); 93.2 °F
• Density: 0.875 g/mL at 20 °C(lit.); 0.883
• Refractive Index: 1.4490

Safety Information

• Storage Warning: Flammable/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: ≥90% (GC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C6H10O

DETAILS

Apollo Scientific Ltd - OR0641

Mixture E/Z isomers

Sigma Aldrich - 68567

Packaging
10 mL in glass bottle