1-phenylbutan-1-one

• ChemBase ID: 90458
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O=C(c1ccccc1)CCC
• Canonical SMILES: CCCC(=O)c1ccccc1
• InChI: InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
• InChIKey: FFSAXUULYPJSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-1-one
• IUPAC Traditional name: butyrophenone
• Synonyms: 1-Phenylbutan-1-one; Phenyl propyl ketone; Butyrophenone; 1-phenylbutan-1-one; 1-PHENYL-1-BUTANONE; Phenyl n-propyl ketone; Butyrophenone; 苯丁酮; 苯基丙基酮; 丁酰苯

Database IDs

• CAS Number: 495-40-9
• EC Number: 207-799-7
• MDL Number: MFCD00009397
• Beilstein Number: 508305
• PubChem SID: 24852466; 24847611; 162077265; 24902020
• PubChem CID: 10315
• CHEMBL: 193524
• Chemspider ID: 9893
• Wikipedia Title: Butyrophenone
• Flavis Number: 7.193

CALCULATED PROPERTIES

• Acid pKa: 17.337074
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6759977
• LogD (pH = 7.4): 2.6759977
• Log P: 2.6759977
• Molar Refractivity: 45.6887 cm^3
• Polarizability: 17.765135 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-13 °C(lit.); 11-13°C; 11-13°C
• Boiling Point: 222°C; 222-230°C; 228-230 °C(lit.)
• Flash Point: 206.6 °F; 88°C; 88°C(190°F); 97 °C
• Density: 1.021; 1.021 g/mL at 25 °C(lit.)
• Refractive Index: 1.5195; n20/D 1.520(lit.); n20/D 1.521
• Organoleptic: cherry; vanilla

Safety Information

• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum
• Linear Formula: C6H5COCH2CH2CH3

DETAILS

MP Biomedicals - 05220746

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211676

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124338

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W504904

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle