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Iso-Octane (2,2,4-trimethylpentane)

CAT: 1507-01879 00500Size: 500 mLDry Ice: NoHazardous: No
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CAT#:1507-01879 00500Size:500 mL
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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 Number540-84-1
PubChem CID10907
IUPAC Name2,2,4-trimethylpentane
Molecular FormulaC8H18
Molecular Weight114.23
XLogP3.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity54
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
2D structure of 2,2,4-Trimethylpentane
CAS: 540-84-1
CID: 10907
Formula: C8H18
MW: 114.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.23
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass114.140850574
Monoisotopic Mass114.140850574
Topological Polar Surface Area0 Ų
Heavy Atom Count8
Formal Charge0
Complexity54.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
01879 00500Iso-Octane (2,2,4-trimethylpentane)
RH1005-1L2,2,4-trimethylpentane (iso-Octane) (TMP) HPLC
550558-01Iso Octane for Dry 99.5% (2,2,4-Trimethylpentane)
RG2026-2.5L2,2,4-trimethylpentane (iso-Octane) (TMP) (Glass Distilled)
747510Iso Octane PRA For Pesticide Residue 99.8% Trace Analysis (2,2,4-Trimethylpentane)
BDE21ZT1BDE 2 [CAS:6876-00-2] 100ug/ml in Iso-octane
BDE201ZT10BDE 2 [CAS:6876-00-2] 10ug/ml in Iso-octane
TRC-D496370-100MG2-iso-4-DMEQ
OR322352-011,4-Diazabicyclo[2,2,2]octane
FD14322-011,4-Diazabicyclo[2.2.2]octane

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