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CAS No.: | 26720-22-9 |
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Name: | DIDODECYL MALONATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C27H52O4 |
Molecular Weight: | 440.707 |
Synonyms: | Didodecyl malonate;Malonicacid, didodecyl ester (6CI,8CI);Propanedioic acid, didodecyl ester (9CI); |
Density: | 0.916 g/cm3 |
Melting Point: | 33-34 °C |
Boiling Point: | 452.522 °C at 760 mmHg |
Flash Point: | 203.201 °C |
PSA: | 52.60000 |
LogP: | 8.30470 |
The CAS registry number of Propanedioic acid,1,3-didodecyl ester is 26720-22-9.This chemical is also named as Didodecyl malonate. In addition, its molecular formula is C27H52O4 and molecular weight is 440.7. Its systematic name is called didodecyl propanedioate.
Physical properties about Propanedioic acid,1,3-didodecyl ester are: (1)ACD/LogP: 11.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11; (4)ACD/LogD (pH 7.4): 11; (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: 26; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 130.686 cm3; (14)Molar Volume: 481.182 cm3; (15)Surface Tension: 33.289 dyne/cm; (16)Density: 0.916 g/cm3; (17)Flash Point: 203.201 °C; (18)Enthalpy of Vaporization: 71.176 kJ/mol; (19)Boiling Point: 452.522 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by malonyl dichloride and dodecan-1-ol. This reaction will need reagent triethylamine and solvent diethyl ether. The reaction temperature is 20 °C. The yield is about 36 %.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC
(2)InChI: InChI=1/C27H52O4/c1-3-5-7-9-11-13-15-17-19-21-23-30-26(28)25-27(29)31-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
(3)InChIKey: LKNAVAQNRCASPT-UHFFFAOYAU