1-(3-methylbutyl) 2-pentyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 171840
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: c1ccc(c(c1)C(=O)OCCCCC)C(=O)OCCC(C)C
• Canonical SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C
• InChI: InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
• InChIKey: MCXWUHMDAJQKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl) 2-pentyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-(3-methylbutyl) 2-pentyl (^2H₄)phthalate
• Synonyms: 1,2-Benzenedicarboxylic Acid 1-(3-Methylbutyl) 2-pentyl Ester; 1,2-Benzenedicarboxylic Acid 3-Methylbutyl Pentyl Ester; Isopentyl Pentyl Phthalate

Database IDs

• CAS Number: 776297-69-9
• PubChem SID: 164227750
• PubChem CID: 71749579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.359586
• LogD (pH = 7.4): 5.359586
• Log P: 5.359586
• Molar Refractivity: 87.0054 cm^3
• Polarizability: 33.924175 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I821930

One of the several phthalate esters which showed clear fetotoxicity, embryolethality and teratogenicity.