2-Ethylbutanenitrile

CAT: 0127-OR1052674-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1052674-01Size:250 mg

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CAS Number

617-80-1

MDL Number

MFCD00128172

Purity

95%

Smiles

CCC(CC)C#N

Chemical Information

2-Ethylbutyronitrile

CAS Number	617-80-1
PubChem CID	69244
IUPAC Name	2-ethylbutanenitrile
Molecular Formula	C6H11N
Molecular Weight	97.16
XLogP	1.7
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	73

SMILES

CCC(CC)C#N

InChI

InChI=1S/C6H11N/c1-3-6(4-2)5-7/h6H,3-4H2,1-2H3

InChIKey

QARLTYSAFQGMMB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 617-80-1

CID: 69244

Formula: C6H11N

MW: 97.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	97.16
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	97.089149355
Monoisotopic Mass	97.089149355
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	73.4
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

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Catalog	Name
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