2,2-dimethoxy-1,2-diphenylethan-1-one

• ChemBase ID: 89359
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: O=C(c1ccccc1)C(c1ccccc1)(OC)OC
• Canonical SMILES: COC(C(=O)c1ccccc1)(c1ccccc1)OC
• InChI: InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
• InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxy-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2,2-dimethoxy-1,2-diphenylethanone
• Synonyms: Benzil dimethyl ketal; 2,2-Dimethoxy-2-phenylacetophenone; 2,2-Dimethoxy-2-phenylacetophenone; α,α-Dimethoxy-α-phenylacetophenone; Benzil α,α-dimethyl acetal; BDK (Benzildimethylketal); 2,2-Dimethoxy-1,2-diphenylethanone; α，α-二甲氧基-α-苯基苯乙酮; 苯偶酰α，α-二甲基乙缩醛; 2,2-二甲氧基-苯基苯乙酮

Database IDs

• CAS Number: 24650-42-8
• EC Number: 246-386-6
• MDL Number: MFCD00008475
• Beilstein Number: 2054295
• PubChem SID: 24864191; 24851736; 162076239; 24864190
• PubChem CID: 90571
• CHEMBL: 364734
• Chemspider ID: 81777
• Wikipedia Title: 2,2-Dimethoxy-2-phenylacetophenone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8988328
• LogD (pH = 7.4): 3.8988328
• Log P: 3.8988328
• Molar Refractivity: 73.5657 cm^3
• Polarizability: 28.711508 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methylene chloride: soluble20 mg/mL, clear
• Melting Point: 67-70 °C(lit.); 67-70°C; 67-71 °C; 67-72 °C
• Flash Point: >190 °C; >374 °F

Safety Information

• RTECS: KM5775658
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H334-H400
• GHS Precautionary statements: P261-P273-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 95+%; 99%
• Grade: purum; Selectophore™
• Linear Formula: C6H5COC(OCH3)2C6H5

DETAILS

MP Biomedicals - 05214465

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196118

Application
Photocuring agent
Packaging
50, 250 g in poly bottle

Sigma Aldrich - 38782

Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH