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2-Propylvaleronitrile

CAT: 0127-OR96545-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR96545-01Size:250 mg
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CAS Number
13310-75-3
MDL Number
MFCD01632119
Purity
98%
Smiles
CCCC(CCC)C#N

Chemical Information

2-Propylvaleronitrile
CAS Number13310-75-3
PubChem CID83330
IUPAC Name2-propylpentanenitrile
Molecular FormulaC8H15N
Molecular Weight125.21
XLogP2.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity92
SMILES
CCCC(CCC)C#N
InChI
InChI=1S/C8H15N/c1-3-5-8(7-9)6-4-2/h8H,3-6H2,1-2H3
InChIKey
YCBOPMITSGZJDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propylvaleronitrile
CAS: 13310-75-3
CID: 83330
Formula: C8H15N
MW: 125.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight125.21
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass125.120449483
Monoisotopic Mass125.120449483
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity92.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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