Bourgeonal

C₁₃H₁₈OCAS 18127-01-0190.29 g/mol

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Properties

Molecular formula: C₁₃H₁₈O
Molar mass: 190.29 g/mol
Exact mass: 190.1358 Da
Boiling point: 112–114 °C (at 2.5 Torr)
logP: 3.12Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed19.2% of notifiers
H315 Causes skin irritation79.8% of notifiers
H317 May cause an allergic skin reaction99.8% of notifiers
H361 Suspected of damaging fertility or the unborn child91.6% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure79.7% of notifiers
H411 Toxic to aquatic life with long lasting effects20% of notifiers
H412 Harmful to aquatic life with long lasting effects77.7% of notifiers

Aggregated from 1,613 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

18127-01-0

SMILES

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

InChIKey

FZJUFJKVIYFBSY-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

6 names

Benzenepropanal, 4-(1,1-dimethylethyl)-
Hydrocinnamaldehyde, p-tert-butyl-
4-(1,1-Dimethylethyl)benzenepropanal
p-tert-Butyldihydrocinnamaldehyde
3-(4-tert-Butylphenyl)propanal
3-(p-tert-Butylphenyl)propanal

Work with Bourgeonal

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

4,4'-Di-tert-butyldiphenylmethane19099-48-054 % similar Hydrocinnamaldehyde104-53-052 % similar 4-(1,1-Dimethylethyl)benzeneethanol5406-86-052 % similar 2-(4-tert-Butylphenyl)ethan-1-amine91552-82-852 % similar Lilial80-54-650 % similar (4-tert-Butylphenyl)acetonitrile3288-99-148 % similar 4-tert-Butylbenzyl bromide18880-00-748 % similar 4-tert-Butylbenzyl chloride19692-45-648 % similar

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

Same formula

Cyclamen aldehyde103-95-7 2,3-Dihydro-2,2,4,6,7-pentamethylbenzofuran142874-81-5 2-Cyclohexyl-5-methylphenol1596-13-0 Heptanophenone1671-75-6 1-(2,3,4,5,6-Pentamethylphenyl)ethanone2040-01-9 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one23696-85-7 1-(4-Pentylphenyl)ethanone37593-02-5 Spiro[5.7]trideca-1,4-dien-3-one41138-71-0

Elsewhere

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