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Cas Database

Name	Bis(2-propylheptyl) phthalate	EINECS	258-469-4
CAS No.	53306-54-0	Density	0.964g/cm³
PSA	52.60000	LogP	7.99340
Solubility	2.2ng/L at 25℃	Melting Point	N/A
Formula	C₂₈H₄₆O₄	Boiling Point	425.8 °C at 760 mmHg
Molecular Weight	446.671	Flash Point	227.6 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	6

Bis(2-propylheptyl) phthalate Synthetic route

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

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

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

Conditions

Conditions	Yield
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;

: 85-44-9
phthalic anhydride

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

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

Conditions

Conditions	Yield
With isopropyl n-butyltitanate Product distribution / selectivity; Industry scale;

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

: 95-47-6
o-xylene

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

Conditions

Conditions	Yield
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;

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

: 131-11-3
phthalic acid dimethyl ester

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

Conditions

Conditions	Yield
With O-phenanthroline titanium In water at 210℃; for 4h; Reagent/catalyst; Temperature;

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

: 84-66-2
Diethyl phthalate

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

Conditions

Conditions	Yield
With O-phenanthroline titanium In water at 210℃; for 4h;

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

: 84-74-2
Phthalic acid dibutyl ester

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

Conditions

Conditions	Yield
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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