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3-Methylhexane

CAT: 1299-RG-M050871-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-M050871-03Size:50 mg
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CAS Number
589-34-4
Synonyms
3-methylhexane
Molecular Formula
C7H16
Molecular Weight
100.2
Product Name Synonym
3-methylhexane

Chemical Information

3-Methylhexane

3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is a volatile organic compound and an alkane.

CAS Number589-34-4
PubChem CID11507
IUPAC Name3-methylhexane
Molecular FormulaC7H16
Molecular Weight100.20
XLogP3.7
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity31
SMILES
CCCC(C)CC
InChI
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
InChIKey
VLJXXKKOSFGPHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylhexane
CAS: 589-34-4
CID: 11507
Formula: C7H16
MW: 100.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight100.20
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Exact Mass100.125200510
Monoisotopic Mass100.125200510
Topological Polar Surface Area0 Ų
Heavy Atom Count7
Formal Charge0
Complexity31
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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