tert-Butylbenzene

C₁₀H₁₄CAS 98-06-6134.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₄
Molar mass: 134.22 g/mol
Exact mass: 134.1096 Da
Density: 0.8669 g/mL (at 20 °C)
Melting point: −57.8 °C
Boiling point: 169.1 °C
Flash point: 60 °C (open cup)
Water solubility: miscible
logP: 2.98Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor91.8% of notifiers
H304 May be fatal if swallowed and enters airways44.6% of notifiers
H315 Causes skin irritation78.1% of notifiers
H319 Causes serious eye irritation14.6% of notifiers
H411 Toxic to aquatic life with long lasting effects44.6% of notifiers

Aggregated from 233 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, P501

Identifiers

CAS number

98-06-6

SMILES

CC(C)(C)c1ccccc1

InChIKey

YTZKOQUCBOVLHL-UHFFFAOYSA-N

InChI

InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

Weigh it out

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

Names and synonyms

9 names

Benzene, (1,1-dimethylethyl)-
Benzene, tert-butyl-
(1,1-Dimethylethyl)benzene
2-Methyl-2-phenylpropane
Trimethylphenylmethane
Dimethylethylbenzene
t-Butylbenzene
Phenyltrimethylmethane
NSC 6557

Work with tert-Butylbenzene

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

4-tert-Butylbiphenyl1625-92-970 % similar 1,4-Di-tert-butylbenzene1012-72-269 % similar 1,3-Di-tert-butylbenzene1014-60-463 % similar (4-tert-Butyl-phenyl)-phenyl-amine4496-49-561 % similar 4-tert-Butyldiphenyl sulfide85609-03-661 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-858 % similar 2,3-Dimethyl-2,3-diphenylbutane1889-67-458 % similar Dimethyldiphenylmethane778-22-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

n-Butylbenzene104-51-8 1,4-Diethylbenzene105-05-5 1,2-Diethylbenzene135-01-3 sec-Butylbenzene135-98-8 1,3-Diethylbenzene141-93-5 1,9-Decadiyne1720-38-3 Prehnitene488-23-3 Isodurene527-53-7

Elsewhere

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