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CAS No.: | 72928-02-0 |
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Name: | 4-propylphenyl trans-4-(4-propylcyclohexyl)benzoate |
Molecular Structure: | |
Formula: | C25H32O2 |
Molecular Weight: | 364.52 |
Synonyms: | Benzoicacid, 4-(4-propylcyclohexyl)-, 4-propylphenyl ester, trans-;Licristal S 1222;Merck 1222;S 1222;4-Propylphenyl 4-(4-propylcyclohexyl)benzoate;4-propylphenyl trans-4-(4-propylcyclohexyl)benzoate; |
EINECS: | 277-043-9 |
Density: | 1.019 g/cm3 |
Boiling Point: | 491.1 °C at 760 mmHg |
Flash Point: | 207.9 °C |
PSA: | 26.30000 |
LogP: | 6.93220 |
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The Benzoic acid,4-(trans-4-propylcyclohexyl)-, 4-propylphenyl ester, with the CAS registry number 72928-02-0, is also known as trans-4-(4-Propyl-cyclohexyl)-benzoic acid 4-propyl-phenyl ester. Its EINECS number is 277-043-9. This chemical's molecular formula is C25H32O2 and molecular weight is 364.52. What's more, its systematic name is 4-propylphenyl 4-(trans-4-propylcyclohexyl)benzoate.
Physical properties of Benzoic acid,4-(trans-4-propylcyclohexyl)-, 4-propylphenyl ester are: (1)ACD/LogP: 9.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.19; (4)ACD/LogD (pH 7.4): 9.19; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2370525; (8)ACD/KOC (pH 7.4): 2370525; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 111.9 cm3; (15)Molar Volume: 357.4 cm3; (16)Polarizability: 44.36×10-24 cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.019 g/cm3; (19)Flash Point: 207.9 °C; (20)Enthalpy of Vaporization: 75.78 kJ/mol; (21)Boiling Point: 491.1 °C at 760 mmHg; (22)Vapour Pressure: 8.6E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)c2ccc(cc2)C(=O)Oc3ccc(CCC)cc3
(2)InChI: InChI=1/C25H32O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,13-19,21H,3-8,11-12H2,1-2H3/t19-,21-
(3)InChIKey: TVAPGSSMRUFIFN-XUTJKUGGBE