3,6-Dimethyloctane

CAT: 0127-OR2372Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR2372Size:1 Each

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CAS Number

15869-94-0

MDL Number

MFCD00039931

Purity

=95%

Smiles

CCC(C)CCC(C)CC

Chemical Information

3,6-Dimethyloctane

3,6-dimethyloctane is an alkane.

CAS Number	15869-94-0
PubChem CID	85927
IUPAC Name	3,6-dimethyloctane
Molecular Formula	C10H22
Molecular Weight	142.28
XLogP	5.1
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	56

SMILES

CCC(C)CCC(C)CC

InChI

InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3

InChIKey

JEEQUUSFXYRPRK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15869-94-0

CID: 85927

Formula: C10H22

MW: 142.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.28
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	142.172150702
Monoisotopic Mass	142.172150702
Topological Polar Surface Area	0 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	56.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes