Iso Octane AR/ACS 99.5%

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CAS Number

540-84-1

Chemical Information

2,2,4-Trimethylpentane

Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a non-polar solvent, a nephrotoxic agent and a fuel additive. It is a volatile organic compound and an alkane.

CAS Number	540-84-1
PubChem CID	10907
IUPAC Name	2,2,4-trimethylpentane
Molecular Formula	C8H18
Molecular Weight	114.23
XLogP	3.8
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	54

SMILES

CC(C)CC(C)(C)C

InChI

InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

InChIKey

NHTMVDHEPJAVLT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 540-84-1

CID: 10907

Formula: C8H18

MW: 114.23

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	114.23
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	114.140850574
Monoisotopic Mass	114.140850574
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	54.9
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

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Catalog	Name
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01883 00100	1-Octane Sulphonic Acid Sodium Salt Monohydrate 99% AR/ HPLC
188200100	1-Octane Sulphonic Acid Sodium SaL Anhydrous 99% AR/HPLC
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Iso Octane AR/ACS 99.5%

Chemical Information

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