chempirical

Lilial

C14H20OCAS 80-54-6204.31 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C14H20O
Molar mass
204.31 g/mol
Exact mass
204.1514 Da
Density
0.942 g/mL (at 25 °C)
Melting point
106–109 °C
Boiling point
95–96 °C (at 1 Torr)
logP
3.36Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Danger
Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI, index 605-041-00-3), via PubChem.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
80-54-6
SMILES
CC(C=O)Cc1ccc(C(C)(C)C)cc1
InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

Weigh it out

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

Names and synonyms

26 names · show all
  • Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl-
  • Hydrocinnamaldehyde, p-tert-butyl-α-methyl-
  • 4-(1,1-Dimethylethyl)-α-methylbenzenepropanal
  • p-tert-Butyl-α-methylhydrocinnamaldehyde
  • α-Methyl-p-tert-butylhydrocinnamaldehyde
  • 3-(4-tert-Butylphenyl)-2-methylpropanal
  • 3-(p-tert-Butylphenyl)isobutylaldehyde
  • 3-(p-tert-Butylphenyl)-2-methylpropionaldehyde
  • p-tert-Butyl-α-methylhydrocinnamic aldehyde
  • 4-tert-Butyl-α-methylhydrocinnamic aldehyde
  • (±)-2-Methyl-3-(4-tert-butylphenyl)propanal
  • PT-Bucinal
  • NSC 22275
  • Lilestralis
  • 2-Methyl-3-(4-tert-butylphenyl)propanal
  • 2-[(4-tert-Butylphenyl)methyl]propanal
  • β-Lilial
  • Lysmeral
  • Lilestral
  • Lysmeral extra
  • p-tert-Butyl-α-methyldihydrocinnamaldehyde
  • 2-Methyl-3-(p-tert-butylphenyl)propanal
  • 2-(4-tert-Butylbenzyl)propanal
  • 2-(4-tert-Butylbenzyl)propionaldehyde
  • P-T-Bucinal
  • Butylphenyl methylpropional

Work with Lilial

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-Methyl-3-phenylpropionaldehyde5445-77-261 % similar Cyclamen aldehyde103-95-760 % similar Bourgeonal18127-01-050 % similar Helional1205-17-049 % similar 4,4'-Di-tert-butyldiphenylmethane19099-48-047 % similar D-4-tert-Butyl-phe274262-82-744 % similar p-tert-Butylphenylalanine82372-74-544 % similar 4-tert-Butylbenzyl bromide18880-00-743 % similar

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

Same formula

Octanophenone1674-37-9 1-(4-Hexylphenyl)ethanone37592-72-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia