methyl 12-oxo-12-phenyldodecanoate

• ChemBase ID: 63782
• Molecular Formular: C19H28O3
• Molecular Mass: 304.42382
• Monoisotopic Mass: 304.20384476
• SMILES: C(CCC(=O)OC)CCCCCCCC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H28O3/c1-22-19(21)16-12-7-5-3-2-4-6-11-15-18(20)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3
• InChIKey: ASTXNWXOCUSENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-oxo-12-phenyldodecanoate
• IUPAC Traditional name: methyl 12-oxo-12-phenyldodecanoate
• Synonyms: Methyl 12-oxo-12-phenyldodecanoate

Database IDs

• CAS Number: 104828-35-5
• MDL Number: MFCD16039591
• PubChem SID: 162029521
• PubChem CID: 280550

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0581994
• LogD (pH = 7.4): 5.0581994
• Log P: 5.0581994
• Molar Refractivity: 88.9312 cm^3
• Polarizability: 35.087845 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%