Citronellylnitrile

CAT: 0127-OR1030700-04Size: 2.5 LDry Ice: NoHazardous: No

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CAT#:0127-OR1030700-04Size:2.5 L

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CAS Number

51566-62-2

Synonyms

3,7-dimethyloct-6-enenitrile

Purity

97%

Smiles

CC(CCC=C(C)C)CC#N

Chemical Information

Citronellyl nitrile

CAS Number	51566-62-2
PubChem CID	3033030
IUPAC Name	3,7-dimethyloct-6-enenitrile
Molecular Formula	C10H17N
Molecular Weight	151.25
XLogP	3.2
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	11
Formal Charge	0
Complexity	167

SMILES

CC(CCC=C(C)C)CC#N

InChI

InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3

InChIKey

MTDAKBBUYMYKAR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 51566-62-2

CID: 3033030

Formula: C10H17N

MW: 151.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.25
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	151.136099547
Monoisotopic Mass	151.136099547
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	167
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes