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200866-61-1

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Basic Information
CAS No.: 200866-61-1
Name: (R)-(+)-2-Butylbutanedioic acid 4-tert-butyl ester
Article Data: 5
Molecular Structure:
Molecular Structure of 200866-61-1 ((R)-(+)-2-Butylbutanedioic acid 4-tert-butyl ester)
Formula: C12H22O4
Molecular Weight: 230.304
Synonyms: Butanedioicacid, butyl-, 4-(1,1-dimethylethyl) ester, (2R)- (9CI);Butanedioic acid,butyl-, 4-(1,1-dimethylethyl) ester, (R)-;
Density: 1.023 g/cm3
Boiling Point: 330.317 °C at 760 mmHg
Flash Point: 116.288 °C
PSA: 63.60000
LogP: 2.60920
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Specification

The (R)-(+)-2-Butylbutanedioic acid 4-tert-butyl ester with the CAS number 200866-61-1 is also called Butanedioic acid,2-butyl-, 4-(1,1-dimethylethyl) ester, (2R)-. The systematic name is (2R)-2-(2-tert-butoxy-2-oxoethyl)hexanoic acid. Its molecular formula is C12H22O4. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the (R)-(+)-2-Butylbutanedioic acid 4-tert-butyl ester are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 60.907 cm3; (15)Molar Volume: 225.149 cm3; (16)Polarizability: 24.145×10-24cm3; (17)Surface Tension: 35.242 dyne/cm; (18)Enthalpy of Vaporization: 62.973 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C[C@H](C(=O)O)CCCC
(2)InChI: InChI=1/C12H22O4/c1-5-6-7-9(11(14)15)8-10(13)16-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,15)/t9-/m1/s1
(3)InChIKey: PRKYQKFRMIJBQV-SECBINFHBJ