3-(benzoyloxy)-2,2-dimethylpropyl benzoate

• ChemBase ID: 112693
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
• InChIKey: DYJIIMFHSZKBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-2,2-dimethylpropyl benzoate
• IUPAC Traditional name: 3-(benzoyloxy)-2,2-dimethylpropyl benzoate
• Synonyms: NEOPENTYL GLYCOL DIBENZOATE

Database IDs

• CAS Number: 4196-89-8
• EC Number: 224-081-9
• PubChem SID: 162097551
• PubChem CID: 20169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8135557
• LogD (pH = 7.4): 4.8135557
• Log P: 4.8135557
• Molar Refractivity: 87.8223 cm^3
• Polarizability: 34.28469 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225336

MP Biomedicals Rare Chemical collection