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

• ChemBase ID: 167910
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: c1ccc(c(c1)C(=O)OCCC(C)C)C(=O)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C
• InChI: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: JANBFCARANRIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(3-methylbutyl) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(3-methylbutyl) (^2H₄)phthalate
• Synonyms: 1,2-Benzenedicarboxylic Acid-d4 1,2-Bis(3-methylbutyl) Ester; Phthalic Acid-d4 Diisopentyl Ester; Bis(3-methylbutyl) Phthalate-d4; Diisoamyl Phthalate-d4; NSC 17070-d4; Palatinol DIPP-d4; Diisopentyl Phthalate-d4

Database IDs

• CAS Number: 1346597-80-5
• PubChem SID: 162262043
• PubChem CID: 71316286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.202036
• LogD (pH = 7.4): 5.202036
• Log P: 5.202036
• Molar Refractivity: 86.953 cm^3
• Polarizability: 33.924175 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D455232

Labelled Diisopentyl Phthalate (D455230). One of the several phthalate esters which showed clear fetotoxicity, embryolethality and teratogenicity.

REFERENCES

• Hellwig, J., et al.: Food Chem. Toxicol., 35, 501 (1997)