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| CAS No.: | 66576-71-4 |
|---|---|
| Name: | FEMA 3699 |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | 2-Methylbutanoicacid 1-methylethyl ester;Isopropyl 2-methylbutyrate;Propan-2-yl 2-methylbutanoate; |
| EINECS: | 266-411-4 |
| Density: | 0.874 g/cm3 |
| Boiling Point: | 144.4 °C at 760 mmHg |
| Flash Point: | 34.7 °C |
| Solubility: | 691mg/L at 20℃ |
| Risk Codes: | 10 |
| Safety: | 24/25 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 1.98410 |
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Specification
The Butanoic acid,2-methyl-, 1-methylethyl ester, with the CAS registry number 66576-71-4, is also known as 2-Methylbutanoicacid 1-methylethyl ester. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; I-L. Its EINECS number is 266-411-4. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. What's more, its systematic name is propan-2-yl 2-methylbutanoate.
Physical properties of Butanoic acid,2-methyl-, 1-methylethyl ester are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.06; (6)ACD/BCF (pH 7.4): 44.06; (7)ACD/KOC (pH 5.5): 522.89; (8)ACD/KOC (pH 7.4): 522.89; (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: 1.409; (14)Molar Refractivity: 40.8 cm3; (15)Molar Volume: 164.8 cm3; (16)Polarizability: 16.17×10-24cm3; (17)Surface Tension: 25.3 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 34.7 °C; (20)Enthalpy of Vaporization: 38.15 kJ/mol; (21)Boiling Point: 144.4 °C at 760 mmHg; (22)Vapour Pressure: 5.1 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)C(CC)C
(2)Std. InChI: InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
(3)Std. InChIKey: DIRDKDDFAMNBNY-UHFFFAOYSA-N