1,3-Dimethylcyclohexane

C₈H₁₆CAS 591-21-9112.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₆
Molar mass: 112.22 g/mol
Exact mass: 112.1252 Da
Density: 0.7707 g/mL (at 20.75 °C)
Melting point: 126 °C
Boiling point: 122.5 °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 vapor92.5% of notifiers
H315 Causes skin irritation90.6% of notifiers
H319 Causes serious eye irritation90.6% of notifiers
H335 May cause respiratory irritation90.6% of notifiers
H411 Toxic to aquatic life with long lasting effects17% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

591-21-9

SMILES

CC1CCCC(C)C1

InChIKey

SGVUHPSBDNVHKL-UHFFFAOYSA-N

InChI

InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/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

2 names

Cyclohexane, 1,3-dimethyl-
m-Dimethylcyclohexane

Work with 1,3-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

Similar compounds

3-Methylcyclohexanol591-23-160 % similar 3-Methylcyclohexanamine6850-35-760 % similar Methylcyclopentane96-37-760 % similar 1,3,5-Trimethylcyclohexane1839-63-057 % similar Methylcyclohexane108-87-256 % similar Pristane1921-70-656 % similar Squalane111-01-353 % similar 1,4-Dimethylcyclohexane589-90-247 % 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

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