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2,2-Dipropylvaleronitrile

CAT: 0572-TRC-D492455-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D492455-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5340-48-7
Synonyms
2,2-Dipropylpentanenitrile; Valproic Acid Imp. J (EP); Valproic Acid Impurity J
Hazard Statement
No Data Available
Smiles
CCCC(CCC)(CCC)C#N
Molecular Formula
C11 H21 N
Molecular Weight
167.29
InChI
InChI=1S/C11H21N/c1-4-7-11(10-12,8-5-2)9-6-3/h4-9H2,1-3H3
Additionnal Information
IUPAC name: 2,2-dipropylpentanenitrile
Shipping Conditions
Room Temperature

Chemical Information

2,2-Dipropylvaleronitrile
CAS Number5340-48-7
PubChem CID79283
IUPAC Name2,2-dipropylpentanenitrile
Molecular FormulaC11H21N
Molecular Weight167.29
XLogP4.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity135
SMILES
CCCC(CCC)(CCC)C#N
InChI
InChI=1S/C11H21N/c1-4-7-11(10-12,8-5-2)9-6-3/h4-9H2,1-3H3
InChIKey
AWAHTDIOUIVENZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-Dipropylvaleronitrile
CAS: 5340-48-7
CID: 79283
Formula: C11H21N
MW: 167.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.29
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass167.167399674
Monoisotopic Mass167.167399674
Topological Polar Surface Area23.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity135
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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