tert-Butyl-1,4-benzoquinone

C₁₀H₁₂O₂CAS 3602-55-9164.20 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: 59 °C
logP: 1.67Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed24.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled24.1% of notifiers
H335 May cause respiratory irritation98.1% of notifiers
H400 Very toxic to aquatic life24.1% of notifiers
H410 Very toxic to aquatic life with long lasting effects24.1% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

3602-55-9

SMILES

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

InChIKey

NCCTVAJNFXYWTM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

12 names

2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-
p-Benzoquinone, 2-tert-butyl-
p-Benzoquinone, tert-butyl-
2-(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione
tert-Butylquinone
tert-Butyl-p-benzoquinone
2-tert-Butyl-1,4-benzoquinone
2-tert-Butyl-p-benzoquinone
tert-Butylbenzoquinone
NSC 124503
2-(tert-Butyl)benzoquinone
2-tert-Butylcyclohexa-2,5-diene-1,4-dione

Work with tert-Butyl-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

2,5-Di-tert-butyl-1,4-benzoquinone2460-77-760 % similar 2,6-Di-tert-butyl-1,4-benzoquinone719-22-254 % similar Methyl-1,4-benzoquinone553-97-948 % similar Chloro-1,4-benzoquinone695-99-843 % similar 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-942 % similar 3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone2455-14-340 % similar 1,4-Benzoquinone106-51-433 % 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

PubChem CAS Common Chemistry NIST WebBook