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| CAS No.: | 204637-77-4 |
|---|---|
| Name: | (R)-4-tert-butoxy-2-(cyclopentylMethyl)-4-oxobutanoic acid |
| Molecular Structure: | |
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| Formula: | C14H24O4 |
| Molecular Weight: | 256.342 |
| Synonyms: | Butanedioic acid, (cyclopentylmethyl)-, 4-(1,1-dimethylethyl) ester, (R)-;Butanedioic acid, (cyclopentylmethyl)-, 4-(1,1-dimethylethyl) ester, (2R)- (9CI); |
| Density: | 1.066 g/cm3 |
| Boiling Point: | 374.233 °C at 760 mmHg |
| Flash Point: | 132.243 °C |
| PSA: | 66.43000 |
| LogP: | 1.66460 |
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Specification
The (R)-4-tert-Butoxy-2-(cyclopentylmethyl)-4-oxobutanoic acid, with the CAS registry number 204637-77-4, is also known as Butanedioic acid, (cyclopentylmethyl)-, 4-(1,1-dimethylethyl) ester, (R)-. This chemical's molecular formula is C14H24O4 and molecular weight is 256.34. What's more, its systematic name is (2R)-2-(Cyclopentylmethyl)-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid.
Physical properties of (R)-4-tert-Butoxy-2-(cyclopentylmethyl)-4-oxobutanoic acid are: (1)ACD/LogP: 3.393; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 19.76; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 147.88; (8)ACD/KOC (pH 7.4): 2.33; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 68.079 cm3; (15)Molar Volume: 240.368 cm3; (16)Polarizability: 26.989×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 132.243 °C; (20)Enthalpy of Vaporization: 68.258 kJ/mol; (21)Boiling Point: 374.233 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](CC1CCCC1)CC(=O)OC(C)(C)C
(2)Std. InChI: InChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-11(13(16)17)8-10-6-4-5-7-10/h10-11H,4-9H2,1-3H3,(H,16,17)/t11-/m1/s1
(3)Std. InChIKey: XJAASFPIJJMEQF-LLVKDONJSA-N