-
Name
ETHYL 3-OXOCYCLOHEXANE-1-CARBOXYLATE
- EINECS 251-626-8
- CAS No. 33668-25-6
- Article Data30
- CAS DataBase
- Density 1.084 g/cm3
- Solubility
- Melting Point
- Formula C9H14O3
- Boiling Point 248.8 °C at 760 mmHg
- Molecular Weight 170.208
- Flash Point 103.8 °C
- Transport Information
- Appearance
- Safety 26-39
- Risk Codes 41
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 3-Cyclohexanonecarboxylicacid ethyl ester;3-Oxocyclohexanecarboxylic acid ethyl ester;Ethyl3-oxocyclohexanecarboxylate;Ethyl cyclohexanone-b-carboxylate;
- PSA 43.37000
- LogP 1.30880
Ethyl 3-oxocyclohexane-1-carboxylate 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
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