Thymoquinone

C₁₀H₁₂O₂CAS 490-91-5164.20 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₁₀H₁₂O₂
Molar mass: 164.20 g/mol
Exact mass: 164.0837 Da
Melting point: 45.5 °C
Boiling point: 232 °C
logP: 1.67Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 47 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

490-91-5

SMILES

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

InChIKey

KEQHJBNSCLWCAE-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

16 names · show all

2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
p-Mentha-3,6-diene-2,5-dione
2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
p-Cymene-2,5-dione
2-Isopropyl-5-methylbenzoquinone
2-Methyl-5-isopropyl-p-benzoquinone
2-Isopropyl-5-methyl-p-benzoquinone
Thymoquinon
5-Isopropyl-2-methyl-1,4-benzoquinone
2-Methyl-5-isopropyl-1,4-benzoquinone
2-Isopropyl-5-methyl-1,4-benzoquinone
5-Isopropyl-2-methyl-p-benzoquinone
NSC 2228
2-Isopropyl-5-methyl-p-benzophenone
2-Methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
2-Methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

Reactions

Thymoquinoneproduct

Work with Thymoquinone

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

2-Chloro-5-methyl-1,4-benzoquinone19832-87-247 % similar 2,6-Diisopropyl-1,4-benzoquinone1988-11-039 % similar Methyl-1,4-benzoquinone553-97-939 % similar 2,3-Dimethoxy-5-methyl-1,4-benzoquinone605-94-733 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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