1,1-Dimethylethyl 1-cyanocyclohexanecarboxylate

CAT: 0127-OR1087200-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1087200-01Size:250 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2097068-48-7

Purity

95%

Smiles

C (=O) (OC (C) (C) C) C1 (C#N) CCCCC1

Chemical Information

1-Cyano-cyclohexanecarboxylic acid tert-butyl ester

CAS Number	2097068-48-7
PubChem CID	86081608
IUPAC Name	tert-butyl 1-cyanocyclohexane-1-carboxylate
Molecular Formula	C12H19NO2
Molecular Weight	209.28
XLogP	3
Topological Polar Surface Area	50.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	286

SMILES

CC(C)(C)OC(=O)C1(CCCCC1)C#N

InChI

InChI=1S/C12H19NO2/c1-11(2,3)15-10(14)12(9-13)7-5-4-6-8-12/h4-8H2,1-3H3

InChIKey

PSDUFPVOWFMLBF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2097068-48-7

CID: 86081608

Formula: C12H19NO2

MW: 209.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.28
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	209.141578849
Monoisotopic Mass	209.141578849
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR315353-01	Ethyl 1-cyanocyclohexanecarboxylate
OR1089146-01	1,1-Dimethylethyl 3- (1,1-dimethylethyl) -5-methoxybenzoate
OR1095222-01	1,1-Dimethylethyl 3-[ (1,1-dimethylethyl) dimethylsilyl]-2-propynoate
OR1085227	4- (1,1-Dimethylethyl) -α-[4- (1,1-dimethylethyl) phenyl]benzenemethanol
OR1092750-01	1,1-Dimethylethyl β-hydroxybenzenepropanoate
OR1082584-01	1,1-Dimethylethyl β-oxocyclopropanepropanoate
OR1095873-01	α- (1,1-Dimethylethyl) benzenemethanol
OR1087691-01	α- (1,1-Dimethylethyl) -α-methylbenzenemethanol
OR1033872-01	1- (1,1-Dimethylethyl) tridecanedioate
OR1084860-01	α- (1,1-Dimethylethyl) -3-iodobenzenemethanol

Catalog	Name
sc-311375A	Methyl 1-cyanocyclohexanecarboxylate
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AR-B08152-01	1-[ (1,1-Dimethylethyl) amino] Methanol
HY-W594796-01	1,1-Dimethylethyl 4-iodobutanoate
TRC-D474730-10G	1,1-Dimethylethyl Nitrite (~90%)