2,5-Dimethylhexane
Properties
- Molecular formula
- C8H18
- Molar mass
- 114.23 g/mol
- Exact mass
- 114.1409 Da
- Density
- 0.6989 g/mL (at 15 °C)
- Melting point
- −91 °C
- Boiling point
- 109.1 °C
- logP
- 3.08Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 3
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[13]), 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
592-13-2SMILES
CC(C)CCC(C)CInChIKey
UWNADWZGEHDQAB-UHFFFAOYSA-NInChI
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Hexane, 2,5-dimethyl-
- Biisobutyl
- NSC 74172
- 1,1,4,4-Tetramethylbutane
Work with 2,5-Dimethylhexane
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
2,7-Dimethyloctane1072-16-867 % similar
2-Methylpentane107-83-557 % similar
1,4-Dimethylpentylamine28292-43-556 % similar
5-Methyl-2-hexanol627-59-856 % similar
1-Bromo-3-methylbutane107-82-453 % similar
1-Chloro-3-methylbutane107-84-653 % similar
Isoamylamine107-85-753 % similar
Isoamyl alcohol123-51-353 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.