1,4-Dimethylcyclohexane

C₈H₁₆CAS 589-90-2112.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₆
Molar mass: 112.22 g/mol
Exact mass: 112.1252 Da
Density: 0.7861 g/mL (at 0 °C)
Melting point: −87 °C
Boiling point: 120 °C
logP: 2.83Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

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
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 601-019-00-2), 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

589-90-2

SMILES

CC1CCC(C)CC1

InChIKey

QRMPKOFEUHIBNM-UHFFFAOYSA-N

InChI

InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

3 names

Cyclohexane, 1,4-dimethyl-
p-Dimethylcyclohexane
NSC 44845

Work with 1,4-Dimethylcyclohexane

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

cis-1,4-Dimethylcyclohexane624-29-3Defined stereoisomer

Similar compounds

Methylcyclopentane96-37-767 % similar Methylcyclohexane108-87-262 % similar trans-4-Methylcyclohexylamine2523-55-960 % similar 4-Methylcyclohexanol589-91-360 % similar 4-Methylcyclohexylamine6321-23-960 % similar cis-4-Methylcyclohexanol7731-28-460 % similar trans-4-Methylcyclohexanol7731-29-560 % similar P-Menthane99-82-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,4-Trimethyl-1-pentene107-39-1 2,4,4-Trimethyl-2-pentene107-40-4 Isooctene11071-47-9 1-Octene111-66-0 2-Octene111-67-1 2-Octene13389-42-9 trans-4-Octene14850-23-8 trans-3-Octene14919-01-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook