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| CAS No.: | 1330-86-5 |
|---|---|
| Name: | Hexanedioic acid,1,6-diisooctyl ester |
| Molecular Structure: | |
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| Formula: | C22H42O4 |
| Molecular Weight: | 370.57 |
| Synonyms: | Adipicacid, diisooctyl ester (6CI,7CI,8CI);Hexanedioic acid, diisooctyl ester (9CI);Isooctyl alcohol, adipate (2:1) (8CI);Adipol 10A;DB 32;DB 32 (ester);DIOA;Diisooctyl adipate;Hatcol 2906;PX 208;Hexanedioic acid, diisooctyl ester; |
| EINECS: | 215-553-5 |
| Density: | 0.927 g/cm3 |
| Melting Point: | -70 °C |
| Boiling Point: | 382.8 °C at 760 mmHg |
| Flash Point: | 168.9 °C |
| Solubility: | |
| Appearance: | |
| Hazard Symbols: | |
| Risk Codes: | |
| Safety: | |
| Transport Information: | |
| PSA: | 52.60000 |
| LogP: | 6.06600 |
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The Hexanedioic acid,1,6-diisooctyl ester, with the CAS registry number 1330-86-5, is also known as Hexanedioic acid, diisooctyl ester. Its EINECS registry number is 215-553-5. This chemical's molecular formula is C22H42O4 and molecular weight is 370.57. What's more, both its IUPAC name and systematic name are the same which is called Bis(6-methylheptyl) hexanedioate.
Physical properties about Hexanedioic acid,1,6-diisooctyl ester are: (1)ACD/LogP: 8.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.1; (4)ACD/LogD (pH 7.4): 8.1; (5)ACD/BCF (pH 5.5): 845108.19; (6)ACD/BCF (pH 7.4): 845108.19; (7)ACD/KOC (pH 5.5): 608209; (8)ACD/KOC (pH 7.4): 608209; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 107.43 cm3; (15)Molar Volume: 399.4 cm3; (16)Polarizability: 42.59×10-24 cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.927 g/cm3; (19)Flash Point: 168.9 °C; (20)Enthalpy of Vaporization: 63.13 kJ/mol; (21)Boiling Point: 382.8 °C at 760 mmHg; (22)Vapour Pressure: 4.6E-06 mmHg at 25 °C.
Preparation of Hexanedioic acid,1,6-diisooctyl ester: this chemical can be prepared by Hexanedioic acid and 6-Methyl-heptan-1-ol. This reaction needs reagent Esterification//Ring cleavage and solvent PTSA/activated carbon. The reaction time is 40 s. The yield is 91 %.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCC(C)C)CCCCC(=O)OCCCCCC(C)C
(2)InChI: InChI=1/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3
(3)InChIKey: CJFLBOQMPJCWLR-UHFFFAOYAN
