Product Name

  • Name

    bis(2-propylheptyl) phthalate

  • EINECS 258-469-4
  • CAS No. 53306-54-0
  • Article Data6
  • CAS DataBase
  • Density 0.964g/cm3
  • Solubility 2.2ng/L at 25℃
  • Melting Point
  • Formula C28H46O4
  • Boiling Point 425.8 °C at 760 mmHg
  • Molecular Weight 446.671
  • Flash Point 227.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 53306-54-0 (bis(2-propylheptyl) phthalate)
  • Hazard Symbols
  • Synonyms 1,2-Benzenedicarboxylicacid, bis(2-propylheptyl) ester (9CI);Phthalic acid, bis(2-propylheptyl) ester(6CI);Bis(2-propylheptyl) phthalate;Di-2-propylheptyl phthalate;NSC 17071;Palatinol 10P;
  • PSA 52.60000
  • LogP 7.99340

Synthetic route

2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

benzene-1,2-dicarboxylic acid
88-99-3

benzene-1,2-dicarboxylic acid

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
With titanium(IV) isopropylate at 170 - 220℃; under 760.051 Torr; for 4.5h; Inert atmosphere; Large scale;99%
In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 6h; Reagent/catalyst; Solvent; Temperature;
phthalic anhydride
85-44-9

phthalic anhydride

2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
With isopropyl n-butyltitanate Product distribution / selectivity; Industry scale;
2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

o-xylene
95-47-6

o-xylene

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
Stage #1: o-xylene With oxygen; cobalt(II) acetate; manganese(II) acetate; cerium(III) acetate at 200℃; under 11251.1 Torr; for 1h;
Stage #2: 2-propylheptan-1-ol With tetramethoxytitanium at 150℃; for 1h;
2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

phthalic acid dimethyl ester
131-11-3

phthalic acid dimethyl ester

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
With O-phenanthroline titanium In water at 210℃; for 4h; Reagent/catalyst; Temperature;
2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

Diethyl phthalate
84-66-2

Diethyl phthalate

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
With O-phenanthroline titanium In water at 210℃; for 4h;
2-propylheptan-1-ol
10042-59-8

2-propylheptan-1-ol

Phthalic acid dibutyl ester
84-74-2

Phthalic acid dibutyl ester

di(2-propylheptyl) phthalate
53306-54-0

di(2-propylheptyl) phthalate

Conditions
ConditionsYield
With Ethylenediamine titanium In water at 210℃; for 4h;

Bis(2-propylheptyl) phthalate Specification

The Bis(2-propylheptyl) phthalate with the CAS number 53306-54-0 is also called 1,2-Benzenedicarboxylicacid, 1,2-bis(2-propylheptyl) ester. The systematic name is bis(2-propylheptyl) benzene-1,2-dicarboxylate. Its molecular formula is C28H46O4. The EINECS registry number is 258-469-4. 

The properties of the Bis(2-propylheptyl) phthalate are: (1)ACD/LogP: 10.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.83; (4)ACD/LogD (pH 7.4): 10.83; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 133.1 cm3; (15)Molar Volume: 463 cm3; (16)Polarizability: 52.76×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Enthalpy of Vaporization: 68.05 kJ/mol; (19)Vapour Pressure: 1.86×10-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CCC)CCCCC)c1ccccc1C(=O)OCC(CCC)CCCCC
(2)InChI: InChI=1/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
(3)InChIKey: MTYUOIVEVPTXFX-UHFFFAOYAL

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