131447-90-0
(1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE
Name(1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE
1Identification
【Name】
(1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE
【CAS】
【MDL】
MFCD00142696
【English Synonyms】
【Formula】
C17 H27 N O3
【MolWeight】
293.404
【Inchi】
InChI=1S/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
【InChIKey】
InChIKey=OETYWDPXRCDDQP-LUKYLMHMSA-N
【SMILES】
CC(C)[C@@H]1CC[C@@]([C@H]([C@H]1C#N)CCC(=O)C)(C)OC(=O)C
【MOL File】
(1S,2S,3R,6S)-3-ACET….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(1S,2S,3R,6S)-3-ACETOXY-3-METHYL-6-(1-METHYLETHYL)-2-(3-OXOBUTYL) CYCLOHEXANENITRILE.cml