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| CAS No.: | 51115-64-1 |
|---|---|
| Name: | 2-methylbutyl butyrate |
| Molecular Structure: | |
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| Formula: | C9H18O2 |
| Molecular Weight: | 158.241 |
| Synonyms: | 2-Methylbutyl butyrate;2-Methylbutyl butanoate; |
| EINECS: | 256-973-9 |
| Density: | 0.874 g/cm3 |
| Melting Point: | -73°C (estimate) |
| Boiling Point: | 176.5 °C at 760 mmHg |
| Flash Point: | 59.4 °C |
| PSA: | 26.30000 |
| LogP: | 2.37580 |
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Specification
The Butanoic acid,2-methylbutyl ester, with the CAS registry number of 51115-64-1, is also known as 2-Methylbutyl butyrate. The molecular formula of this chemical is C9H18O2 and its molecular weight is 158.238. What's more, its IUPAC name is 2-Methylbutyl butanoate.
Physical properties about Butanoic acid,2-methylbutyl ester are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 154.05; (6)ACD/BCF (pH 7.4): 154.05; (7)ACD/KOC (pH 5.5): 1280.97; (8)ACD/KOC (pH 7.4): 1280.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 45.47 cm3; (15)Molar Volume: 180.9 cm3; (16)Polarizability: 18.02×10-24 cm3; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 59.4 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.5 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(CC)C)CCC
(2) InChI: InChI=1/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3
(3) InChIKey: MBZKQDXXFMITAC-UHFFFAOYAS