1-(2,3-dimethylphenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 111870
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: Cc1cccc(C(=O)C(C)(C)C)c1C
• Canonical SMILES: O=C(C(C)(C)C)c1cccc(c1C)C
• InChI: InChI=1S/C13H18O/c1-9-7-6-8-11(10(9)2)12(14)13(3,4)5/h6-8H,1-5H3
• InChIKey: AAYZRNXUGXYDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-2,2-dimethylpropan-1-one
• Synonyms: PENTAMETHYLACETOPHENONE

Database IDs

• CAS Number: 898766-21-7
• PubChem SID: 162096660
• PubChem CID: 21185822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3572726
• LogD (pH = 7.4): 4.3572726
• Log P: 4.3572726
• Molar Refractivity: 60.2456 cm^3
• Polarizability: 23.144344 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221454

MP Biomedicals Rare Chemical collection