4-tert-Butyltoluene
Properties
- Molecular formula
- C11H16
- Molar mass
- 148.25 g/mol
- Exact mass
- 148.1252 Da
- Density
- 0.8612 g/mL (at 20 °C)
- Melting point
- −52 °C
- Boiling point
- 193 °C
- Flash point
- 63 °C (closed cup)
- Water solubility
- 600 mg/L (20 °C)
- logP
- 3.29Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor93.3% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin25.7% of notifiers
- H315 Causes skin irritation49% of notifiers
- H319 Causes serious eye irritation96.3% of notifiers
- H330 Fatal if inhaled76% of notifiers
- H332 Harmful if inhaled23% of notifiers
- H335 May cause respiratory irritation51.3% of notifiers
- H361 Suspected of damaging fertility or the unborn child44.7% of notifiers
- H370 Causes damage to organs44.7% of notifiers
- H411 Toxic to aquatic life with long lasting effects69.3% of notifiers
Aggregated from 300 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
98-51-1SMILES
Cc1ccc(C(C)(C)C)cc1InChIKey
QCWXDVFBZVHKLV-UHFFFAOYSA-NInChI
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Benzene, 1-(1,1-dimethylethyl)-4-methyl-
- Toluene, p-tert-butyl-
- 1-(1,1-Dimethylethyl)-4-methylbenzene
- p-tert-Butyltoluene
- 1-tert-Butyl-4-methylbenzene
- 4-Methyl-tert-butylbenzene
- 1-Methyl-4-tert-butylbenzene
- 4-tert-Butyl-1-methylbenzene
- p-Methyl-tert-butylbenzene
- NSC 6589
- 1-Methyl-4-(1,1-dimethylethyl)benzene
Work with 4-tert-Butyltoluene
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
1,4-Di-tert-butylbenzene1012-72-271 % similar
4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-860 % similar
3,5-Di-tert-butyltoluene15181-11-055 % similar
1-(1,1-Dimethylethyl)-3,5-dimethylbenzene98-19-155 % similar
P-Xylene106-42-353 % similar
tert-Butylbenzene98-06-652 % similar
4,4'-Di-tert-butyldiphenylmethane19099-48-052 % similar
4-tert-Butylthiophenol2396-68-152 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds