5-methylhex-5-en-2-one

• ChemBase ID: 135651
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC(=C)CCC(=O)C
• Canonical SMILES: CC(=C)CCC(=O)C
• InChI: InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
• InChIKey: VBCIOOKAKHGVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhex-5-en-2-one
• IUPAC Traditional name: 5-hexen-2-one, 5-methyl-
• Synonyms: 5-Methyl-5-hexen-2-one; 5-甲基-5-己烯-2-酮

Database IDs

• CAS Number: 3240-09-3
• EC Number: 221-807-6
• MDL Number: MFCD00014995
• PubChem SID: 162229924; 24862433
• PubChem CID: 228604
• FEMA ID: 3365
• Flavis Number: 7.100

CALCULATED PROPERTIES

• Acid pKa: 19.595814
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6353263
• LogD (pH = 7.4): 1.6353263
• Log P: 1.6353263
• Molar Refractivity: 34.3498 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149 °C(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: H2C=C(CH3)CH2CH2COCH3

DETAILS

Sigma Aldrich - 364479

Packaging
5 g in glass bottle
Application
Used in the synthesis of (±)-grandisol.1