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131447-90-0

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Basic Information
CAS No.: 131447-90-0
Name: (1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE
Article Data: 1
Molecular Structure:
Molecular Structure of 131447-90-0 ((1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE)
Formula: C17H27NO3
Molecular Weight: 293.4
Synonyms: (2S,3S,4S,1R)-3-Cyano-1-methyl-4-(methylethyl)-2-(3-oxobutyl)cyclohexyl acetate;
Density: 1.02 g/cm3
Melting Point: 106-109 °C
Boiling Point: 401 °C at 760 mmHg
Flash Point: 175.4 °C
Hazard Symbols: R20/21/22:;
Risk Codes:  Xn:;
">  Xn:;
Safety: 36/37
PSA: 67.16000
LogP: 3.49938
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Specification

The Cyclohexanecarbonitrile, 3-(acetyloxy)-3-methyl-6-(1-methylethyl)-2-(3-oxobutyl)-,[1S-(1a,2a,3a,6b)]- (9CI), with the CAS registry number of 131447-90-0, is also known as (2S,3S,4S,1R)-3-Cyano-1-methyl-4-(methylethyl)-2-(3-oxobutyl)cyclohexyl acetate. Its molecular formula is C17H27NO3 and molecular weight is 293.401180. What's more, its IUPAC name is [(1R,2S,3S,4S)-3-Cyano-1-methyl-2-(3-oxobutyl)-4-propan-2-ylcyclohexyl] acetate.

Physical properties about the Cyclohexanecarbonitrile, 3-(acetyloxy)-3-methyl-6-(1-methylethyl)-2-(3-oxobutyl)-,[1S-(1a,2a,3a,6b)]- (9CI) are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.86; (6)ACD/BCF (pH 7.4): 54.86; (7)ACD/KOC (pH 5.5): 611.79; (8)ACD/KOC (pH 7.4): 611.79; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 67.16 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 80.54 cm3; (15)Molar Volume: 286.5 cm3; (16)Surface Tension: 37.5 dyne/cm; (17)Density: 1.02 g/cm3; (18)Flash Point: 175.4 °C; (19)Enthalpy of Vaporization: 65.2 kJ/mol; (20)Boiling Point: 401 °C at 760 mmHg; (21)Vapour Pressure: 1.22E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@]1(CC[C@H]([C@H](C#N)[C@@H]1CCC(=O)C)C(C)C)C)C
(2) InChI: InChI=1/C17H27NO3/c1-11(2)14-8-9-17(5,21-13(4)20)16(15(14)10-18)7-6-12(3)19/h11,14-16H,6-9H2,1-5H3/t14-,15-,16-,17+/m0/s1
(3) InChIKey: OETYWDPXRCDDQP-LUKYLMHMBD