3-methyl-1-phenylbutan-1-one

• ChemBase ID: 152429
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CC(C)CC(=O)c1ccccc1
• Canonical SMILES: CC(CC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: HEOVGVNITGAUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylbutan-1-one
• IUPAC Traditional name: 1-butanone, 3-methyl-1-phenyl-
• Synonyms: 3-Methyl-1-phenylbutan-1-one; Isobutyl phenyl ketone; Isovalerophenone; 异戊酸苯酮; 异丁基苯基酮

Database IDs

• CAS Number: 582-62-7
• EC Number: 209-489-7
• MDL Number: MFCD00026486
• Beilstein Number: 1861344
• PubChem SID: 162246574; 24881758
• PubChem CID: 68493

CALCULATED PROPERTIES

• Acid pKa: 17.925531
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.963017
• LogD (pH = 7.4): 2.963017
• Log P: 2.963017
• Molar Refractivity: 50.2373 cm^3
• Polarizability: 19.611538 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74 °C/3 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.966 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512; n20/D 1.512(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%
• Linear Formula: C6H5COCH2CH(CH3)2

DETAILS

Sigma Aldrich - 59920

Packaging
10 mL in glass bottle