Basic information
- Name:
Dodecanoic acid,1-methyl-1,2-ethanediyl ester
- CAS No.:
22788-19-8
- Molecular Structure:
- Formula:
- C27H52O4
- Molecular Weight:
- 440.7
- Synonyms:
- Propane-1,2-diyl didodecanoate;
- EINECS:
- 245-217-3
- Density:
- 0.915 g/cm3
- Boiling Point:
- 504.7 °C at 760 mmHg
- Flash Point:
- 235.8 °C
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Specification
The Dodecanoic acid,1-methyl-1,2-ethanediyl ester, with the CAS registry number of 22788-19-8, is also known as Propane-1,2-diyl didodecanoate. Its EINECS registry number is 245-217-3. This chemical's molecular formula is C27H52O4 and molecular weight is 440.7. What's more, its IUPAC name is 2-Dodecanoyloxypropyl dodecanoate.
Physical properties about the Dodecanoic acid,1-methyl-1,2-ethanediyl ester are: (1)ACD/LogP: 10.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.92; (4)ACD/LogD (pH 7.4): 10.92; (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: 25; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 130.64 cm3; (15)Molar Volume: 481.5 cm3; (16)Surface Tension: 32.8 dyne/cm; (17)Density: 0.915 g/cm3; (18)Flash Point: 235.8 °C; (19)Enthalpy of Vaporization: 77.42 kJ/mol; (20)Boiling Point: 504.7 °C at 760 mmHg; (21)Vapour Pressure: 2.61E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC)C)CCCCCCCCCCC
(2) InChI: InChI=1/C27H52O4/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3
(3) InChIKey: WITKSCOBOCOGSC-UHFFFAOYAL