N-Octane

CAT: 0127-OR1079290-02Size: 100 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1079290-02Size:100 mL

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CAS Number

111-65-9

MDL Number

MFCD00009556

Purity

>97.0%

Smiles

CCCCCCCC

Chemical Information

Octane

Octane is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic.

CAS Number	111-65-9
PubChem CID	356
IUPAC Name	octane
Molecular Formula	C8H18
Molecular Weight	114.23
XLogP	3.9
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Heavy Atom Count	8
Formal Charge	0
Complexity	25

SMILES

CCCCCCCC

InChI

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

InChIKey

TVMXDCGIABBOFY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 111-65-9

CID: 356

Formula: C8H18

MW: 114.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	114.23
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	114.140850574
Monoisotopic Mass	114.140850574
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	25
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1103-01	Octane-1,8-diamine, N-BOC protected
PC7927-01	1- (Perfluorohexyl) octane
OR80616-01	1- (Octyloxy) octane
DE2161	N-Nitroso-3-azabicyclo[3.3.0]octane-D4
OR52987	1,8-Octane diisothiocyanate
OR21907-01	1- (4-bromophenoxy) octane
OR2431-01	Octane-1,8-diol
OR92216-01	Octane-3,6-dione
OR1063368-01	Octane-2,7-dione
OR1079557	Octane-4,5-Diol