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26720-22-9

Basic Information
CAS No.: 26720-22-9
Name: DIDODECYL MALONATE
Article Data: 3
Molecular Structure:
Molecular Structure of 26720-22-9 (DIDODECYL MALONATE)
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
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Specification

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 %.

Propanedioic acid,1,3-didodecyl ester can be prepared by malonyl dichloride and dodecan-1-ol

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