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3,3,5-Trimethylheptane

CAT: 0804-HY-W686960Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W686960Size:1 Each
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Description
3,3,5-Trimethylheptane a hydrocarbon compound[1].
CAS Number
7154-80-5
UNSPSC
12352211
Hazard Statement
H226-H304
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
CCC(CC(C)(CC)C)C
Molecular Formula
C10H22
Molecular Weight
142.28
Precautions
P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P331-P370+P378-P403+P235-P405-P501
References & Citations
[1]Smolenskii E A, et al. Octane numbers (ONs) of hydrocarbons: a QSPR study using optimal topological indices for the topological equivalents of the ONs[J]. Russian Chemical Bulletin, 2007, 56 (9) : 1681-1693.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3,3,5-Trimethylheptane

3,3,5-trimethylheptane is an alkane.

CAS Number7154-80-5
PubChem CID23544
IUPAC Name3,3,5-trimethylheptane
Molecular FormulaC10H22
Molecular Weight142.28
XLogP4.9
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity82
SMILES
CCC(C)CC(C)(C)CC
InChI
InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/h9H,6-8H2,1-5H3
InChIKey
VRVRZZWPKABUOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3,5-Trimethylheptane
CAS: 7154-80-5
CID: 23544
Formula: C10H22
MW: 142.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.28
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass142.172150702
Monoisotopic Mass142.172150702
Topological Polar Surface Area0 Ų
Heavy Atom Count10
Formal Charge0
Complexity82
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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