Basic information
- Name:
Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester
- CAS No.:
41395-83-9
- Molecular Structure:
- Formula:
- C21H40O4
- Molecular Weight:
- 356.54
- Synonyms:
- Nonanoicacid, 1-methyl-1,2-ethanediyl ester (9CI);Nonanoic acid, propylene ester(6CI);1,2-Propanediol dinonanoate;Propylene glycol dipelargonate;
- EINECS:
- 255-350-9
- Density:
- 0.932 g/cm3
- Boiling Point:
- 426.1 °C at 760 mmHg
- Flash Point:
- 198 °C
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Specification
The Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester, with the CAS registry number 41395-83-9, is also known as Nonanoic acid, 1-methyl-1,2-ethanediyl ester. Its EINECS number is 255-350-9. This chemical's molecular formula is C21H40O4 and molecular weight is 356.54. What's more, its systematic name is propane-1,2-diyl dinonanoate.
Physical properties of Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester are: (1)ACD/LogP: 7.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.73; (4)ACD/LogD (pH 7.4): 7.73; (5)ACD/BCF (pH 5.5): 442765.19; (6)ACD/BCF (pH 7.4): 442765.19; (7)ACD/KOC (pH 5.5): 382915.72; (8)ACD/KOC (pH 7.4): 382915.72; (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: 102.84 cm3; (15)Molar Volume: 382.5 cm3; (16)Polarizability: 40.77×10-24 cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 198 °C; (20)Enthalpy of Vaporization: 68.08 kJ/mol; (21)Boiling Point: 426.1 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCC(OC(=O)CCCCCCCC)C)CCCCCCCC
(2)InChI: InChI=1/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
(3)InChIKey: SGRCVQDBWHCTIS-UHFFFAOYAJ