1-phenylbutan-2-one

• ChemBase ID: 110259
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CCC(=O)Cc1ccccc1
• Canonical SMILES: CCC(=O)Cc1ccccc1
• InChI: InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: GKDLTXYXODKDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-2-one
• IUPAC Traditional name: 1-phenyl-2-butanone
• Synonyms: Benzyl ethyl ketone; 1-Phenyl-2-butanone; BENZYL ETHYL KETONE; 1-phenylbutan-2-one; 苄基乙基酮; 1-苯基-2-丁酮

Database IDs

• CAS Number: 1007-32-5
• EC Number: 213-752-1
• MDL Number: MFCD00009315
• Beilstein Number: 1100022
• PubChem SID: 24848313; 162095428
• PubChem CID: 13879

CALCULATED PROPERTIES

• Acid pKa: 15.780754
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6411555
• LogD (pH = 7.4): 2.6411555
• Log P: 2.6411555
• Molar Refractivity: 45.5436 cm^3
• Polarizability: 17.784786 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Boiling Point: 109-112 °C/15 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.998 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512; n20/D 1.512(lit.)
• Hydrophobicity(logP): 1.959

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: C6H5CH2COC2H5

DETAILS

MP Biomedicals - 05214296

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137227

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 03120

Caution
may discolor on storage