1-phenylpropan-1-one

• ChemBase ID: 104559
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: CCC(=O)c1ccccc1
• Canonical SMILES: CCC(=O)c1ccccc1
• InChI: InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: KRIOVPPHQSLHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-1-one
• IUPAC Traditional name: propiophenone
• Synonyms: Ethyl phenyl ketone; Propiophenone; ETHYL PHENYL KETONE; PROPIOPHENONE; 1-Phenyl-1-propanone; 乙基苯基酮; 苯丙酮

Database IDs

• CAS Number: 93-55-0
• EC Number: 202-257-6
• MDL Number: MFCD00009309
• Beilstein Number: 606215
• Merck Index: 147830
• PubChem SID: 24887922; 162092240; 24898604; 24901719
• PubChem CID: 7148
• CHEBI ID: 425902
• CHEMBL: 193446
• Chemspider ID: 6881
• FEMA ID: 3469
• Unique Ingredient Identifier: E599A8OKQH
• Wikipedia Title: Propiophenone
• Council of Europe Number: 599
• Flavis Number: 7.04

CALCULATED PROPERTIES

• Acid pKa: 16.68682
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.231429
• LogD (pH = 7.4): 2.231429
• Log P: 2.231429
• Molar Refractivity: 41.0877 cm^3
• Polarizability: 15.918871 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: colorless liquid
• Melting Point: 17-18°C; 17-19 °C(lit.); 18.6 °C
• Boiling Point: 217-218°C; 218 °C; 218 °C(lit.)
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 1.008; 1.0087 g/mL, liquid; 1.009 g/mL at 25 °C(lit.); 1.01 g/ml
• Refractive Index: 1.5260; n20/D 1.526(lit.); n20/D 1.527
• Vapor Pressure: 1 mm Hg at 50.0 °C; 1 mmHg ( 50 °C)
• Organoleptic: cherry

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UG7175000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Grade: NI; purum
• Linear Formula: C6H5COC2H5

DETAILS

MP Biomedicals - 02156409

Light yellow
1 ml = approx. 1.01 g

MP Biomedicals - 05208876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W346918

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - P51605

Packaging
2, 100, 500 g in glass bottle

REFERENCES

• Propiophenone and its derivatives are readily rearranged to methyl esters of ɑ-methyl arylacetic acids by reaction with I₂, ICl or ICl₃ in trimethyl orthoformate: J. Org. Chem., 53, 4859 (1988).
• Undergoes a Mannich reaction with hexamethylenetetramine in acetic anhydride. The resulting ɑ-methylene derivative can be cyclized to an indanone in high yield: Synth. Commun., 26, 1775 (1996):