-
Name
butan-2-yl 4-chloro-2-methylcyclohexanecarboxylate
- EINECS
- CAS No. 13929-18-5
- Density 1.03 g/cm3
- Solubility
- Melting Point
- Formula C12H21ClO2
- Boiling Point 289.5 °C at 760 mmHg
- Molecular Weight 232.7469
- Flash Point 131.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms sec-Butyl 4-chloro-2-methylcyclohexanecarboxylate;
- PSA
- LogP
Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1-methylpropyl ester Specification
The Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1-methylpropyl ester, with the CAS registry number of 13929-18-5, is also known as sec-Butyl 4-chloro-2-methylcyclohexanecarboxylate. Its molecular formula is C12H21ClO2 and molecular weight is 232.7469. What's more, its systematic name is Butan-2-yl 4-chloro-2-methylcyclohexanecarboxylate.
Physical properties about the Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1-methylpropyl ester are: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 577.07; (6)ACD/BCF (pH 7.4): 577.07; (7)ACD/KOC (pH 5.5): 3296.78; (8)ACD/KOC (pH 7.4): 3296.78; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 62.16 cm3; (15)Molar Volume: 225.4 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 1.03 g/cm3; (18)Flash Point: 131.1 °C; (19)Enthalpy of Vaporization: 52.88 kJ/mol; (20)Boiling Point: 289.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00219 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)CC)C1C(CC(Cl)CC1)C
(2) InChI: InChI=1/C12H21ClO2/c1-4-9(3)15-12(14)11-6-5-10(13)7-8(11)2/h8-11H,4-7H2,1-3H3
(3) InChIKey: CVDTYSSDCJAEQU-UHFFFAOYAO
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- Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1-methylpropyl ester
- Cyclohexanecarboxylic acid, 4-heptyl-, trans-
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