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| CAS No.: | 7779-73-9 |
|---|---|
| Name: | Isobornyl isovalerate |
| Molecular Structure: | |
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| Formula: | C15H26O2 |
| Molecular Weight: | 238.37 |
| Synonyms: | Isovalericacid, isobornyl ester (8CI);Isoborneol, isovalerate (8CI);Gynoval;Isobornyl3-methylbutanoate;Isobornyl isovalerate;Butanoicacid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-; |
| EINECS: | 231-935-4 |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 260.6 °C at 760 mmHg |
| Flash Point: | 117.3 °C |
| Appearance: | Colorless liquid |
| PSA: | 26.30000 |
| LogP: | 3.79050 |
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Specification
The Isobornyl isovalerate, with the CAS registry number 7779-73-9, is also known as Gynoval. It belongs to the product category of Thiophen. Its EINECS registry number is 231-935-4. This chemical's molecular formula is C15H26O2 and molecular weight is 238.37. What's more, its IUPAC name is (4,7,7-Trimethyl-3-bicyclo[2.2.1]heptanyl) 3-methylbutanoate. It is colorless liquid.
Physical properties about Isobornyl isovalerate are: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.01; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 3797.53; (6)ACD/BCF (pH 7.4): 3797.53; (7)ACD/KOC (pH 5.5): 12699.93; (8)ACD/KOC (pH 7.4): 12699.93; (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: 1.478; (14)Molar Refractivity: 69.21 cm3; (15)Molar Volume: 244.3 cm3; (16)Surface Tension: 32.5 dyne/cm; (17)Density: 0.97 g/cm3; (18)Flash Point: 117.3 °C; (19)Enthalpy of Vaporization: 49.83 kJ/mol; (20)Boiling Point: 260.6 °C at 760 mmHg; (21)Vapour Pressure:0.0121 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC2CC1CCC2(C1(C)C)C)CC(C)C
(2) InChI: InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
(3) InChIKey: MPYYVGIJHREDBO-UHFFFAOYAC