1-Methyl-1,4-cyclohexadiene

C₇H₁₀CAS 4313-57-994.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₀
Molar mass: 94.16 g/mol
Exact mass: 94.0783 Da
Density: 0.848 g/mL (at 20 °C)
Melting point: below −70 °C
Boiling point: 114–115 °C
logP: 2.28Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, P501

Identifiers

CAS number

4313-57-9

SMILES

CC1=CCC=CC1

InChIKey

QDXQAOGNBCOEQX-UHFFFAOYSA-N

InChI

InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3

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

Names and synonyms

4 names

1,4-Cyclohexadiene, 1-methyl-
2,5-Dihydrotoluene
2-Methyl-1,4-cyclohexadiene
NSC 74127

Work with 1-Methyl-1,4-cyclohexadiene

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-Methylcyclopropene3100-04-753 % similar 1-Methyl-1,3-cyclopentadiene26519-91-543 % similar γ-Terpinene99-85-436 % similar Humulene6753-98-635 % similar 3-Methyl-2,5-dihydrothiophene 1,1-dioxide1193-10-832 % similar Terpinolene586-62-932 % similar 1-Methylcyclopentene693-89-032 % similar Methylcyclohexene591-49-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Norbornene498-66-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook