1,2,4-Trimethylcyclohexane
Properties
- Molecular formula
- C9H18
- Molar mass
- 126.24 g/mol
- Exact mass
- 126.1409 Da
- Density
- 0.778 g/mL (at 20 °C)
- Boiling point
- 140–141 °C
- logP
- 3.08Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed95.1% of notifiers
- H319 Causes serious eye irritation95.1% of notifiers
- H400 Very toxic to aquatic life95.1% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P273, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P391, P403+P235, P501
Identifiers
CAS number
2234-75-5SMILES
CC1CCC(C)C(C)C1InChIKey
VCJPCEVERINRSG-UHFFFAOYSA-NInChI
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Cyclohexane, 1,2,4-trimethyl-
- NSC 18907
- 1,2,5-Trimethylcyclohexane
Work with 1,2,4-Trimethylcyclohexane
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
1,4-Dimethylcyclohexane589-90-247 % similar
cis-1,4-Dimethylcyclohexane624-29-347 % similar
1,3-Dimethylcyclohexane591-21-945 % similar
cis-1,2-Dimethylcyclohexane2207-01-442 % similar
1,2-Dimethylcyclopentane2452-99-542 % similar
1,2-Dimethylcyclohexane583-57-342 % similar
trans-1,2-Dimethylcyclohexane6876-23-942 % similar
3,5-Dimethylpiperidine35794-11-736 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.