Basic information
- Name:
Benzenepropanoic acid,3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester
- Superlist Name:
- Hexamethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]
- CAS No.:
35074-77-2
- Molecular Structure:
- Formula:
- C40H62O6
- Molecular Weight:
- 638.93
- Deleted CAS:
- 189251-73-8
- Synonyms:
- 1,6-Bis[b-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyloxy]hexane;1,6-Hexamethylene bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate);1,6-Hexanediol bis[b-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate];Hexamethylene glycol bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate];Irganox 249;
- EINECS:
- 252-346-9
- Density:
- 1.033 g/cm3
- Boiling Point:
- 648.1 °C at 760 mmHg
- Flash Point:
- 180.7 °C
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Specification
The Hexamethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] is an organic compound with the formula C40H62O6. The IUPAC name of this chemical is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate. With the CAS registry number 35074-77-2, it is also named as benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester. The product's category is Organics.
Physical properties about Hexamethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] are: (1)ACD/LogP: 11.17; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.17; (4)ACD/LogD (pH 7.4): 11.17; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 187.48 cm3; (15)Molar Volume: 618.5 cm3; (16)Polarizability: 74.32×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.032 g/cm3; (19)Flash Point: 180.7 °C; (20)Enthalpy of Vaporization: 99.04 kJ/mol; (21)Boiling Point: 648.1 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3
(3)InChIKey: ZVVFVKJZNVSANF-UHFFFAOYAW ; (4)Std. InChI: InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3
(5)Std. InChIKey: ZVVFVKJZNVSANF-UHFFFAOYSA-N