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

• ChemBase ID: 167909
• 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) benzene-1,2-dicarboxylate
• IUPAC Traditional name: isoamyl phthalate
• Synonyms: 1,2-Benzenedicarboxylic Acid 1,2-Bis(3-methylbutyl) Ester; Phthalic Acid Diisopentyl Ester; Bis(3-methylbutyl) Phthalate; Diisoamyl Phthalate; Diisopentyl Phthalate; NSC 17070; Palatinol DIPP; Diisopentyl Phthalate

Database IDs

• CAS Number: 605-50-5
• PubChem SID: 162262042
• PubChem CID: 69059

CALCULATED PROPERTIES

• Log P: 5.202036
• Molar Refractivity: 86.953 cm^3
• Polarizability: 33.900604 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.202036
• LogD (pH = 7.4): 5.202036

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - 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)