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CAS No.: | 68104-99-4 |
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Name: | 4-CYCLOPENTYL-3-OXO-BUTYRIC ACID ETHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H18O3 |
Molecular Weight: | 198.262 |
Synonyms: | 4-Cyclopentyl-3-oxobutanoicacid ethyl ester;Ethyl 4-cyclopentyl-3-oxobutanoate;Ethyl 4-cyclopentyl-3-oxobutyrate; |
Density: | 1.028 g/cm3 |
Boiling Point: | 273.002 °C at 760 mmHg |
Flash Point: | 114.618 °C |
PSA: | 43.37000 |
LogP: | 2.08900 |
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The Cyclopentanebutanoicacid, beta-oxo-, ethyl ester, with the CAS registry number 68104-99-4, is also known as Ethyl 4-cyclopentyl-3-oxobutyrate. This chemical's molecular formula is C11H18O3 and formula weight is 198.26. What's more, its IUPAC name is ethyl 4-cyclopentyl-3-oxobutanoate.
Physical properties of Cyclopentanebutanoicacid, beta-oxo-, ethyl ester are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/BCF (pH 5.5): 72; (5)ACD/BCF (pH 7.4): 71; (6)ACD/KOC (pH 5.5): 740; (7)ACD/KOC (pH 7.4): 739; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.459; (13)Molar Refractivity: 52.721 cm3; (14)Molar Volume: 192.917 cm3; (15)Surface Tension: 36.218 dyne/cm; (16)Density: 1.028 g/cm3; (17)Flash Point: 114.618 °C; (18)Enthalpy of Vaporization: 51.132 kJ/mol; (19)Boiling Point: 273.002 °C at 760 mmHg; (20)Vapour Pressure: 0.006 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)CC(=O)CC1CCCC1
(2)InChI: InChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h9H,2-8H2,1H3
(3)InChIKey: NSNBPUDFVSNTOM-UHFFFAOYSA-N