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Cas Database |
| Name |
Butanoic acid,3-methyl-, cyclohexyl ester |
EINECS | 231-874-3 |
| CAS No. | 7774-44-9 | Density | 0.925 g/mL at 25 °C(lit.) |
| PSA | 26.30000 | LogP | 2.90840 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H20O2 | Boiling Point | 223 °C(lit.) |
| Molecular Weight | 184.279 | Flash Point | 87.2 °C |
| Transport Information | N/A | Appearance | colorless clear liquid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isovalericacid, cyclohexyl ester (6CI,7CI,8CI);Cyclohexyl 3-methylbutanoate;Cyclohexylisovalerate;NSC 147480;cyclohexyl 3-methylbutanoate; |
Article Data | 7 |
Butanoic acid,3-methyl-, cyclohexyl ester 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
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