2,6-Dimethyl-1,4-benzoquinone

C₈H₈O₂CAS 527-61-7136.15 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₈H₈O₂
Molar mass: 136.15 g/mol
Exact mass: 136.0524 Da
Melting point: 72.5 °C
Boiling point: 20–40 °C (at 0.04 Torr)
logP: 1.03Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

527-61-7

SMILES

CC1=CC(=O)C=C(C)C1=O

InChIKey

SENUUPBBLQWHMF-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3

Weigh it out

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

Names and synonyms

11 names

2,5-Cyclohexadiene-1,4-dione, 2,6-dimethyl-
p-Benzoquinone, 2,6-dimethyl-
2,6-Dimethyl-2,5-cyclohexadiene-1,4-dione
m-Xyloquinone
2,6-Dimethyl-p-benzoquinone
2,6-Dimethylbenzoquinone
2,6-Xyloquinone
3,5-Dimethylbenzoquinone
3,5-Dimethyl-1,4-benzoquinone
NSC 17549
3,5-Dimethyl-p-benzoquinone

Work with 2,6-Dimethyl-1,4-benzoquinone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl-1,4-benzoquinone553-97-948 % similar Phorone504-20-148 % similar 2,6-Diisopropyl-1,4-benzoquinone1988-11-042 % similar 2,6-Dimethoxybenzoquinone530-55-242 % similar 2,6-Di-tert-butyl-1,4-benzoquinone719-22-242 % similar 2,6-Dichloro-1,4-benzoquinone697-91-642 % similar 2,3-Dimethoxy-5-methyl-1,4-benzoquinone605-94-740 % similar Duroquinone527-17-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenylacetic acid103-82-2 Benzyl formate104-57-4 2'-Hydroxyacetophenone104809-67-8 o-Toluic acid118-90-1 2′-Hydroxyacetophenone118-93-4 3-Hydroxyacetophenone121-71-1 Phenyl acetate122-79-2 4-Anisaldehyde123-11-5

Elsewhere

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