1-phenylethan-1-one

• ChemBase ID: 4182
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: CC(=O)c1ccccc1
• Canonical SMILES: CC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethan-1-one
• IUPAC Traditional name: acetophenone
• Synonyms: Methyl phenyl ketone; Acetophenone; Phenyl methyl ketone; ACe; Phenylethanone; ACETOPHENONE; 甲基苯基酮; 苯乙酮

Database IDs

• CAS Number: 98-86-2
• EC Number: 202-708-7
• MDL Number: MFCD00008724
• Beilstein Number: 605842
• PubChem SID: 24844956; 24866389; 24867853; 24900797; 46507681; 160967614; 24890501
• PubChem CID: 7410
• CHEBI ID: 27632
• CHEMBL: 274467
• Chemspider ID: 7132
• DrugBank ID: DB04619
• FEMA ID: 2009
• KEGG ID: C07113
• Unique Ingredient Identifier: RK493WHV10
• Wikipedia Title: Acetophenone
• Council of Europe Number: 138
• Flavis Number: 7.004

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.099924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5308933
• LogD (pH = 7.4): 1.5308933
• Log P: 1.5308933
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 14.072966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.65
• LOG S: -1.95
• Solubility (Water): 1.36e+00 g/l

PROPERTIES

Physical Property

• Solubility: 5.5 g/L at 25 °C; 12.2 g/L at 80 °C in water
• Melting Point: 19-20 °C(lit.); 19–20 °C
• Boiling Point: 202 °C(lit.); 202 °C
• Flash Point: 168.8 °F; 76 °C; 77 °C
• Auto Ignition Point: 1058 °F
• Density: 1.028 g/cm3; 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.534; n20/D 1.534(lit.); n20/D 1.535
• Vapor Pressure: 0.45 mmHg ( 25 °C); 1 mmHg ( 15 °C)
• Vapor Density: 4.1 (vs air); 4.14 (vs air)
• Transition Temperature: solidification point 19-20 °C
• Organoleptic: almond; hawthorne; sweet; floral

Safety Information

• RTECS: AM5250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; NI; puriss. p.a.; purum; ReagentPlus®
• Packaging: ampule of 1 mL
• Impurities: ≤0.015% free acid (as CH3COOH); ≤0.3% water
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COC6H5

DETAILS

DrugBank - DB04619

Drug information: experimental

Sigma Aldrich - W200905

Packaging
1 kg in glass bottle
10kg packaged in closed-head steel drums; sample, 1kg packaged in glass bottles
1 sample in glass bottle
10, 25 kg in steel drum

Sigma Aldrich - A10701

Packaging
1 L in glass bottle
1 kg in glass bottle
2.5 L in poly bottle
5, 100 g in glass bottle
5, 100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC