1,2-didodecyl benzene-1,2-dicarboxylate

• ChemBase ID: 107139
• Molecular Formular: C32H54O4
• Molecular Mass: 502.76876
• Monoisotopic Mass: 502.40221021
• SMILES: CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
• InChIKey: PUFGCEQWYLJYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-didodecyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: didodecylphthalate
• Synonyms: DIDODECYL PHTHALATE

Database IDs

• CAS Number: 2432-90-8
• EC Number: 219-415-5
• PubChem SID: 162094850
• PubChem CID: 17082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.7410965
• LogD (pH = 7.4): 11.7410965
• Log P: 11.7410965
• Molar Refractivity: 151.4718 cm^3
• Polarizability: 59.704517 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TI0930000

DETAILS

MP Biomedicals - 05202712

MP Biomedicals Rare Chemical collection