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3126-90-7

Basic Information
CAS No.: 3126-90-7
Name: DIBUTYL ISOPHTHALATE
Molecular Structure:
Molecular Structure of 3126-90-7 (DIBUTYL ISOPHTHALATE)
Formula: C16H22 O4
Molecular Weight: 278.348
Synonyms: 1,3-Benzenedicarboxylicacid, dibutyl ester (9CI); Isophthalic acid, dibutyl ester (6CI,7CI,8CI); Butylisophthalate; DBMP; Di-n-butyl isophthalate; Dibutyl isophthalate; NSC 6348
Density: 1.053g/cm3
Boiling Point: 341.8°Cat760mmHg
Flash Point: 180.2°C
Safety: Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 52.60000
LogP: 3.60040
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Chemistry

Product Name: Dibutyl isophthalate (CAS NO.3126-90-7)


Molecular Formula: C16H22O4
Molecular Weight: 278.34g/mol
Mol File: 3126-90-7.mol 
Boiling point: 341.8 °C at 760 mmHg
Flash Point: 180.2 °C
Density: 1.053 g/cm3
Surface Tension: 37.9 dyne/cm
Enthalpy of Vaporization: 58.55 kJ/mol
Vapour Pressure: 7.84E-05 mmHg at 25°C
XLogP3-AA: 5.5
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of Dibutyl isophthalate (CAS NO.3126-90-7):
  IUPAC Name: dibutyl benzene-1,3-dicarboxylate
  Canonical SMILES: CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC
  InChI: InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3 
  InChIKey: GOPWOUQJIMLDDM-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1392mg/kg (1392mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

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

Safety Profile

Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Dibutyl isophthalate ,its CAS NO. is 3126-90-7,the synonyms is 1,3-Benzenedicarboxylic acid, dibutyl ester ; BRN 2217869 ; Isophthalic acid, dibutyl ester ; NSC 6348 .