1-(2,4,6-triethoxyphenyl)ethan-1-one

• ChemBase ID: 134527
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: CCOc1cc(c(c(c1)OCC)C(=O)C)OCC
• Canonical SMILES: CCOc1cc(OCC)c(c(c1)OCC)C(=O)C
• InChI: InChI=1S/C14H20O4/c1-5-16-11-8-12(17-6-2)14(10(4)15)13(9-11)18-7-3/h8-9H,5-7H2,1-4H3
• InChIKey: UUHSEANPLSBYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-triethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,6-triethoxyphenyl)ethanone
• Synonyms: 2′,4′,6′-Triethoxyacetophenone; 2′,4′,6′-三乙氧基苯乙酮

Database IDs

• CAS Number: 480439-37-0
• MDL Number: MFCD04974082
• PubChem SID: 24880737; 162228803
• PubChem CID: 3586222

CALCULATED PROPERTIES

• Acid pKa: 15.354813
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1283033
• LogD (pH = 7.4): 2.1283033
• Log P: 2.1283033
• Molar Refractivity: 70.0962 cm^3
• Polarizability: 27.149763 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)3C6H2COCH3

DETAILS

Sigma Aldrich - 574503

Packaging
5 g in glass bottle