4-phenylbutan-2-one

• ChemBase ID: 110499
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CC(=O)CCc1ccccc1
• Canonical SMILES: CC(=O)CCc1ccccc1
• InChI: InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutan-2-one
• IUPAC Traditional name: benzylacetone
• Synonyms: 4-phenylbutan-2-one; Benzylacetone; 4-Phenyl-2-butanone; BENZYLACETONE; Methyl (2-phenyl)-ethyl ketone; 1-phenyl-3-butanone; 苄基丙酮; 4-苯基-2-丁酮; 苄基丙酮

Database IDs

• CAS Number: 2550-26-7
• EC Number: 219-847-4
• MDL Number: MFCD00008790
• Beilstein Number: 1907123
• PubChem SID: 162095813; 24891600
• PubChem CID: 17355
• Chemspider ID: 16422
• Wikipedia Title: Benzylacetone

CALCULATED PROPERTIES

• Acid pKa: 19.591545
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3851883
• LogD (pH = 7.4): 2.3851883
• Log P: 2.3851883
• Molar Refractivity: 45.5177 cm^3
• Polarizability: 17.785835 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.); 235°C; 235-237°C
• Flash Point: 105 °C; 105°C(221°F); 221 °F
• Density: 0.988; 0.989 g/mL; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.5122; n20/D 1.512; n20/D 1.512(lit.)

Safety Information

• RTECS: EL9600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38; 38; R:36
• Safety Statements: 26-37; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H303
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P312
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5CH2CH2COCH3

DETAILS

MP Biomedicals - 05215280

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B16003

Packaging
5, 100 g in glass bottle