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2,5-Dimethylheptane

CAT: 0127-OR52417Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR52417Size:1 Each
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CAS Number
2216-30-0
MDL Number
MFCD00048662
Purity
=95%
Smiles
CCC(C)CCC(C)C

Chemical Information

2,5-Dimethylheptane
CAS Number2216-30-0
PubChem CID16662
IUPAC Name2,5-dimethylheptane
Molecular FormulaC9H20
Molecular Weight128.25
XLogP4.5
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity55
SMILES
CCC(C)CCC(C)C
InChI
InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey
HQZHQNKZOYIKQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethylheptane
CAS: 2216-30-0
CID: 16662
Formula: C9H20
MW: 128.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.25
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass128.156500638
Monoisotopic Mass128.156500638
Topological Polar Surface Area0 Ų
Heavy Atom Count9
Formal Charge0
Complexity55.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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