2,2,4-Trimethylpentane

C₈H₁₈CAS 540-84-1114.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₈
Molar mass: 114.23 g/mol
Exact mass: 114.1409 Da
Density: 0.6919 g/mL (at 20 °C)
Melting point: −107.45 °C
Boiling point: 99.238 °C
logP: 3.08Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vaporFlammable liquids
H304 May be fatal if swallowed and enters airwaysAspiration hazard
H315 Causes skin irritationSkin corrosion/irritation
H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 601-009-00-8[19]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

540-84-1

SMILES

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

InChIKey

NHTMVDHEPJAVLT-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names

Pentane, 2,2,4-trimethyl-
Isobutyltrimethylmethane
Isooctane
iso-Octane
2,4,4-Trimethylpentane
NSC 39117

Safety data sheets

2 stored sheets list this compound in section 3, matched by the CAS number 540-84-1. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with 2,2,4-Trimethylpentane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2,4,4,6-Pentamethylheptane62199-62-657 % similar 2,2,4,6,6-Pentamethylheptane13475-82-656 % similar 2,2,5-Trimethylhexane3522-94-950 % similar 2,2,4-Trimethylhexane16747-26-548 % similar 2,4,7,9-Tetramethyl-5-decyne-4,7-diol126-86-342 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-441 % similar 3,5,5-Trimethyl-1-hexanol3452-97-940 % similar 3,5-Dimethyl-3-hexanol4209-91-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Octane111-65-9 2,2,3-Trimethylpentane564-02-3 2,3,4-Trimethylpentane565-75-3 3,4-Dimethylhexane583-48-2 2,3-Dimethylhexane584-94-1 (±)-2,4-Dimethylhexane589-43-5 4-Methylheptane589-53-7 3-Methylheptane589-81-1

Elsewhere

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