Product Name

  • Name

    diisopentyl phthalate

  • EINECS 210-088-4
  • CAS No. 605-50-5
  • Article Data5
  • CAS DataBase
  • Density 1.028 g/cm3
  • Solubility
  • Melting Point 334 °C (decomp)
  • Formula C18H26O4
  • Boiling Point 318.7 °C at 760 mmHg
  • Molecular Weight 306.402
  • Flash Point 167.1 °C
  • Transport Information
  • Appearance
  • Safety 53-61
  • Risk Codes 61-60-50/53
  • Molecular Structure Molecular Structure of 605-50-5 (diisopentyl phthalate)
  • Hazard Symbols
  • Synonyms Phthalic acid, diisopentyl ester (6CI,7CI,8CI);Bis(3-methylbutyl) phthalate;Diisoamyl phthalate;NSC17070;Palatinol DIPP;1,2-Benzenedicarboxylicacid, bis(3-methylbutyl) ester (9CI);
  • PSA 52.60000
  • LogP 4.09240

Diisopentyl phthalate Specification

The CAS registry number of 1,2-Benzenedicarboxylicacid, 1,2-bis(3-methylbutyl) ester is 605-50-5. Its EINECS registry number is 210-088-4. In addition, the molecular formula is C18H26O4 and the molecular weight is 236.26. The systematic name is bis(3-methylbutyl) benzene-1,2-dicarboxylate. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about 1,2-Benzenedicarboxylicacid, 1,2-bis(3-methylbutyl) ester are: (1)ACD/LogP: 5.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.52; (4)ACD/LogD (pH 7.4): 5.52; (5)ACD/BCF (pH 5.5): 9234.11; (6)ACD/BCF (pH 7.4): 9234.11; (7)ACD/KOC (pH 5.5): 23989.42; (8)ACD/KOC (pH 7.4): 23989.42; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 86.77 cm3; (14)Molar Volume: 298 cm3; (15)Polarizability: 34.4 ×10-24cm3; (16)Surface Tension: 36 dyne/cm; (17)Density: 1.028 g/cm3; (18)Flash Point: 167.1 °C; (19)Enthalpy of Vaporization: 56.03 kJ/mol; (20)Boiling Point: 318.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000354 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(C)C)c1ccccc1C(=O)OCCC(C)C
(2)InChI: InChI=1/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
(3)InChIKey: JANBFCARANRIKJ-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1532mg/kg (1532mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Journal of Pharmaceutical Sciences. Vol. 56, Pg. 1446, 1967.

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