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| CAS No.: | 53306-54-0 |
|---|---|
| Name: | bis(2-propylheptyl) phthalate |
| Molecular Structure: | |
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| Formula: | C28H46O4 |
| Molecular Weight: | 446.671 |
| 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; |
| EINECS: | 258-469-4 |
| Density: | 0.964g/cm3 |
| Boiling Point: | 425.8 °C at 760 mmHg |
| Flash Point: | 227.6 °C |
| Solubility: | 2.2ng/L at 25℃ |
| PSA: | 52.60000 |
| LogP: | 7.99340 |
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- 10042-59-8
2-propylheptan-1-ol
- 88-99-3
benzene-1,2-dicarboxylic acid
- 53306-54-0
di(2-propylheptyl) phthalate
| 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; |
| Conditions | Yield |
|---|---|
| With isopropyl n-butyltitanate Product distribution / selectivity; Industry scale; |
| 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 | Yield |
|---|---|
| With O-phenanthroline titanium In water at 210℃; for 4h; Reagent/catalyst; Temperature; |
| 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 | Yield |
|---|---|
| With Ethylenediamine titanium In water at 210℃; for 4h; |
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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