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| CAS No.: | 2601-13-0 |
|---|---|
| Name: | METHYL-2-BUTYL-CAPROATE |
| Molecular Structure: | |
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| Formula: | C11H22O2 |
| Molecular Weight: | 186.294 |
| Synonyms: | hexanoic acid, 2-methylbutyl ester; |
| EINECS: | 220-005-3 |
| Density: | 0.87 g/cm3 |
| Boiling Point: | 214.2 °C at 760 mmHg |
| Flash Point: | 82.9 °C |
| Appearance: | Colorless liquid |
| PSA: | 26.30000 |
| LogP: | 3.15600 |
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Specification
The 2-Methylbutyl hexanoate, with cas registry number 2601-13-0, has the systematic name of 2-methylbutyl hexanoate. And its IUPAC name is the same one. Besides this, it is also called hexanoic acid, 2-methylbutyl ester. What's more, its EINECS is 220-005-3.
Physical properties about this chemical are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 989.27; (6)ACD/BCF (pH 7.4): 989.27; (7)ACD/KOC (pH 5.5): 4848.95; (8)ACD/KOC (pH 7.4): 4848.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 54.74 cm3; (15)Molar Volume: 213.9 cm3; (16)Polarizability: 21.7×10-24cm3; (17)Surface Tension: 27.9 dyne/cm; (18)Enthalpy of Vaporization: 45.05 kJ/mol; (19)Vapour Pressure: 0.158 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CC)C)CCCCC
(2)InChI: InChI=1/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3
(3)InChIKey: ZWMQVDONBUJJLL-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3
(5)Std. InChIKey: ZWMQVDONBUJJLL-UHFFFAOYSA-N