4-tert-Butylbenzaldehyde

C₁₁H₁₄OCAS 939-97-9162.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₄O
Molar mass: 162.23 g/mol
Exact mass: 162.1045 Da
Density: 0.9733 g/mL (at 20 °C)
Melting point: 245–246 °C
Boiling point: 91–92 °C
logP: 2.80Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed68.8% of notifiers
H302 Harmful if swallowed30.5% of notifiers
H317 May cause an allergic skin reaction71.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled24.7% of notifiers
H361 Suspected of damaging fertility or the unborn child68.2% of notifiers
H400 Very toxic to aquatic life98.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects30.5% of notifiers

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, P501

Identifiers

CAS number

939-97-9

SMILES

CC(C)(C)c1ccc(C=O)cc1

InChIKey

OTXINXDGSUFPNU-UHFFFAOYSA-N

InChI

InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3

Weigh it out

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

Names and synonyms

5 names

Benzaldehyde, 4-(1,1-dimethylethyl)-
Benzaldehyde, p-tert-butyl-
4-(1,1-Dimethylethyl)benzaldehyde
p-tert-Butylbenzaldehyde
para-tert-Butylbenzaldehyde

Work with 4-tert-Butylbenzaldehyde

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

4,4',4'',4'''-Methanetetrayltetrabenzaldehyde617706-61-363 % similar 3,5-Bis(tert-butyl)benzaldehyde17610-00-362 % similar 1,4-Di-tert-butylbenzene1012-72-257 % similar 1,4-Benzenedicarboxaldehyde623-27-857 % similar 4-tert-Butylstyrene1746-23-256 % similar 4-(Trifluoromethyl)benzaldehyde455-19-656 % similar 4-Methylbenzaldehyde104-87-050 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Valerophenone1009-14-9 4-Butylbenzaldehyde1200-14-2 2′,4′,6′-Trimethylacetophenone1667-01-2 2'-Ethylpropiophenone16819-79-7 1-(2,4,5-Trimethylphenyl)ethanone2040-07-5 Allyl alcohol-styrene copolymer25119-62-4 4'-Ethylpropiophenone27465-51-6 3-Methyl-1-phenyl-2-butanone2893-05-2

Elsewhere

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