2-methyl-1-phenylpropan-1-one

• ChemBase ID: 108920
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CC(C)C(=O)c1ccccc1
• Canonical SMILES: CC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: BSMGLVDZZMBWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: 2-methyl-1-phenylpropan-1-one
• Synonyms: 2-methyl-1-phenylpropan-1-one; 2-Methyl-1-phenyl-1-propanone; Isobutyrylbenzene; Isobutyrophenone; ISOPROPYL PHENYL KETONE; Isopropyl phenyl ketone; Isobutyrophenone; 2-甲基-1-苯基-1-丙酮; 异丁基苯酮; 异丁酰苯; 异丁基苯基酮

Database IDs

• CAS Number: 611-70-1
• EC Number: 210-275-0
• MDL Number: MFCD00008917
• Beilstein Number: 774499
• PubChem SID: 162094472; 24881684; 24847961
• PubChem CID: 69144

CALCULATED PROPERTIES

• Acid pKa: 17.211588
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7744155
• LogD (pH = 7.4): 2.7744155
• Log P: 2.7744155
• Molar Refractivity: 45.6622 cm^3
• Polarizability: 17.764967 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1°C; 125 - 135°C
• Boiling Point: 217 °C(lit.); 217°C
• Flash Point: 183.2 °F; 84 °C; 84°C(184°F)
• Density: 0.988; 0.988 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.517; n20/D 1.517(lit.)
• Vapor Pressure: 1 mmHg ( 50 °C)
• Hydrophobicity(logP): 2.639

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: C6H5COCH(CH3)2

DETAILS

MP Biomedicals - 05209237

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130362

Packaging
25, 100 g in glass bottle