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| CAS No.: | 7774-44-9 |
|---|---|
| Name: | CYCLOHEXYL ISOVALERATE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C11H20O2 |
| Molecular Weight: | 184.279 |
| Synonyms: | Isovalericacid, cyclohexyl ester (6CI,7CI,8CI);Cyclohexyl 3-methylbutanoate;Cyclohexylisovalerate;NSC 147480;cyclohexyl 3-methylbutanoate; |
| EINECS: | 231-874-3 |
| Density: | 0.925 g/mL at 25 °C(lit.) |
| Boiling Point: | 223 °C(lit.) |
| Flash Point: | 87.2 °C |
| Appearance: | colorless clear liquid |
| PSA: | 26.30000 |
| LogP: | 2.90840 |
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- Total:17 Page 1 of 1 1
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Specification
The Butanoic acid,3-methyl-, cyclohexyl ester, with the CAS registry number 7774-44-9 and EINECS registry number 231-874-3, has the systematic name and IUPAC name of cyclohexyl 3-methylbutanoate. And the molecular formula of the chemical is C11H20O2.
The characteristics of Butanoic acid,3-methyl-, cyclohexyl ester are as followings: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.449; (8)Molar Refractivity: 52.74 cm3; (9)Molar Volume: 196.3 cm3; (10)Polarizability: 20.9×10-24cm3; (11)Surface Tension: 30.8 dyne/cm; (12)Density: 0.93 g/cm3; (13)Flash Point: 87.2 °C; (14)Enthalpy of Vaporization: 45.71 kJ/mol; (15)Boiling Point: 220.6 °C at 760 mmHg; (16)Vapour Pressure: 0.112 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC1CCCCC1)CC(C)C
(2)InChI: InChI=1/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
(3)InChIKey: SQPOKBBCNZIWFI-UHFFFAOYAP