Name: ETHYL 3-OXOCYCLOHEXANE-1-CARBOXYLATE
SKU: 33668-25-6

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Basic Information

Molecular Structure:
CAS No.:	33668-25-6
Name:	ETHYL 3-OXOCYCLOHEXANE-1-CARBOXYLATE
Article Data:	30

Formula:	C₉H₁₄O₃
Molecular Weight:	170.208
Synonyms:	3-Cyclohexanonecarboxylicacid ethyl ester;3-Oxocyclohexanecarboxylic acid ethyl ester;Ethyl3-oxocyclohexanecarboxylate;Ethyl cyclohexanone-b-carboxylate;
EINECS:	251-626-8
Density:	1.084 g/cm³
Boiling Point:	248.8 °C at 760 mmHg
Flash Point:	103.8 °C
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	43.37000
LogP:	1.30880

Raw Materials

99-06-9

Downstream Products

35042-48-9

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Specification

The CAS register number of Cyclohexanecarboxylicacid, 3-oxo-, ethyl ester is 33668-25-6. It also can be called as 3-Cyclohexanonecarboxylicacid ethyl ester and the systematic name about this chemical is ethyl 3-oxocyclohexanecarboxylate. The molecular formula about this chemical is C₉H₁₄O₃ and the molecular weight is 170.21. It belongs to the following product categories which include Esters; Ring Systems and so on.

Physical properties about Cyclohexanecarboxylicacid, 3-oxo-, ethyl ester are: (1)ACD/LogP: 0.62; (2)ACD/LogD (pH 5.5): 0.62; (3)ACD/LogD (pH 7.4): 0.62; (4)ACD/BCF (pH 5.5): 1.74; (5)ACD/BCF (pH 7.4): 1.74; (6)ACD/KOC (pH 5.5): 51.71; (7)ACD/KOC (pH 7.4): 51.71; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.37 Å²; (11)Index of Refraction: 1.464; (12)Molar Refractivity: 43.38 cm³; (13)Molar Volume: 157 cm³; (14)Polarizability: 17.19x10^-24cm³; (15)Surface Tension: 37.8 dyne/cm; (16)Density: 1.083 g/cm³; (17)Flash Point: 103.8 °C; (18)Enthalpy of Vaporization: 48.6 kJ/mol; (19)Boiling Point: 248.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0238 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C1CC(=O)CCC1
(2)InChI: InChI=1/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
(3)InChIKey: YLRVJPQVDQQBOX-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
(5)Std. InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N