1-acetyl-Cyclohexanecarbonitrile

CAT: 0127-OR1092289-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1092289-01Size:250 mg

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CAS Number

403615-64-5

Purity

95%

Smiles

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

Chemical Information

Cyclohexanecarbonitrile, 1-acetyl-(9CI)

CAS Number	403615-64-5
PubChem CID	18340732
IUPAC Name	1-acetylcyclohexane-1-carbonitrile
Molecular Formula	C9H13NO
Molecular Weight	151.21
XLogP	1.8
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	205

SMILES

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

InChI

InChI=1S/C9H13NO/c1-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3

InChIKey

VUEOHKDCADKHJQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 403615-64-5

CID: 18340732

Formula: C9H13NO

MW: 151.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.21
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	151.099714038
Monoisotopic Mass	151.099714038
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	205
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
OR27707-01	Cyclohexanecarbonitrile
OR1083995-01	1- (Cyclohexylthio) cyclohexanecarbonitrile
OR1093643-01	1-ethyl-Cyclohexanecarbonitrile
OR27708-01	1- (Chloromethyl) cyclohexanecarbonitrile
OR1093061-01	1- (Ethylthio) cyclohexanecarbonitrile
OR1079576-01	1- (Cyanomethyl) Cyclohexanecarbonitrile
OR953808-01	1- (Methylamino) cyclohexanecarbonitrile
OR1092125-01	1- (Phenylthio) cyclohexanecarbonitrile
OR1083840-01	1- (methylthio) cyclohexanecarbonitrile
PC103766-01	1- (4-Fluorophenyl) cyclohexanecarbonitrile

Catalog	Name
445289-01	Cyclohexanecarbonitrile
GAA28940-01	1- (Methylamino) cyclohexanecarbonitrile
sc-281943	1- (dimethylamino) cyclohexanecarbonitrile
sc-237651	1,1'-Azobis (cyclohexanecarbonitrile)
sc-273102	1- (Chloromethyl) cyclohexanecarbonitrile
408146-01	1- (4-Fluorophenyl) cyclohexanecarbonitrile
sc-264598	1- (4-Methoxyphenyl) -1-cyclohexanecarbonitrile
sc-281889	1- (4-methylphenyl) cyclohexanecarbonitrile
C30175-01	Cyclohexanecarbonitrile 98%
SDC65769-01	4- (Trifluoromethyl) cyclohexanecarbonitrile