2,2-diethoxy-1-phenylethan-1-one

• ChemBase ID: 78314
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O=C(c1ccccc1)C(OCC)OCC
• Canonical SMILES: CCOC(C(=O)c1ccccc1)OCC
• InChI: InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
• InChIKey: PIZHFBODNLEQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxy-1-phenylethan-1-one
• IUPAC Traditional name: 2,2-diethoxyacetophenone
• Synonyms: 2,2-diethoxy-1-phenylethanone; α,α-Diethoxyacetophenone; Phenylglyoxal 2-diethyl acetal; 2,2-Diethoxyacetophenone; 2,2-Diethoxy-1-phenylethan-1-one; 2,2-Diethoxyacetophenone; Phenylglyoxal diethyl acetal; 2,2-二乙氧基-1-苯己酮; α,α-二乙氧基苯乙酮; 2,2-二乙氧基苯乙酮

Database IDs

• CAS Number: 6175-45-7
• EC Number: 228-220-4
• MDL Number: MFCD00009659
• Beilstein Number: 2100306
• PubChem SID: 162043083; 24858869; 24853611
• PubChem CID: 22555

CALCULATED PROPERTIES

• Acid pKa: 18.37263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4247744
• LogD (pH = 7.4): 2.4247744
• Log P: 2.4247744
• Molar Refractivity: 58.361 cm^3
• Polarizability: 22.808935 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-134 °C/10 mmHg(lit.); 131-134°C/10 mm; 131-134°C/10mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.034; 1.034 g/mL at 25 °C(lit.)
• Refractive Index: 1.4995; n20/D 1.499; n20/D 1.499(lit.)
• Vapor Pressure: 0.01 mmHg ( 20 °C)

Safety Information

• Storage Warning: Irritant
• RTECS: MD3284000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: >95%; ≥95.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: C6H5COCH(OCH2CH3)2

DETAILS

Sigma Aldrich - 227102

Application
Photocuring agent
Packaging
500 g in poly bottle