1-[4-(benzyloxy)-2-methoxy-3-methylphenyl]ethan-1-one

• ChemBase ID: 151692
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: Cc1c(ccc(c1OC)C(=O)C)OCc1ccccc1
• Canonical SMILES: COc1c(C)c(OCc2ccccc2)ccc1C(=O)C
• InChI: InChI=1S/C17H18O3/c1-12-16(20-11-14-7-5-4-6-8-14)10-9-15(13(2)18)17(12)19-3/h4-10H,11H2,1-3H3
• InChIKey: ARIPVVKYYGZBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-methoxy-3-methylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-methoxy-3-methylphenyl]ethanone
• Synonyms: 4′-Benzyloxy-2′-methoxy-3′-methylacetophenone; 4'-苄氧基-2'-甲氧基-3'-甲基苯乙酮

Database IDs

• CAS Number: 118824-96-7
• MDL Number: MFCD00010753
• PubChem SID: 162245842; 24857998
• PubChem CID: 736184

CALCULATED PROPERTIES

• Acid pKa: 15.840286
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4534452
• LogD (pH = 7.4): 3.4534452
• Log P: 3.4534452
• Molar Refractivity: 79.041 cm^3
• Polarizability: 30.457544 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OC6H2(OCH3)(CH3)COCH3

DETAILS

Sigma Aldrich - 298832

Packaging
5 g in glass bottle