Compound: 80-54-6
SMILES: O=CC(Cc1ccc(C(C)(C)C)cc1)C
InChIKey: SDQFDHOLCGWZPU-UHFFFAOYSA-N
Synonyms: 80-54-6, Lilial, lily aldehyde, 2-(4-tert-Butylbenzyl)propionaldehyde, Butylphenyl methylpropional, DTXSID9026500, 4-tert-butyl-alpha-methylhydrocinnamaldehyde, Benzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl-, T7540GJV69, p-tert-Butyl-alpha-methylhydrocinnamic aldehyde, NSC-22275, DTXCID606500, BETA-LILIAL, RefChem:153446, 201-289-8, 3-(4-(tert-Butyl)phenyl)-2-methylpropanal, 3-(4-tert-Butylphenyl)isobutyraldehyde, Lilestralis, 3-(4-tert-Butylphenyl)-2-methylpropanal, Lilyal, 3-(4-tert-Butylphenyl)-2-methylpropionaldehyde, MFCD00047655, Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-, NSC 22275, 3-[4-(tert-butyl)phenyl]-2-methylpropanal, p-tert-Butyl-.alpha.-methylhydrocinnamic aldehyde, Lilyaldehyde, p-tert-Butyl-.alpha.-methylhydrocinnamaldehyde, .alpha.-Methyl-p-(tert-butyl)hydrocinnamaldehyde, Hydrocinnamaldehyde, p-tert-butyl-.alpha.-methyl-, Propanal, .alpha.-methyl-.beta.-(p-tert.-butylphenyl)-, .alpha.-Methyl, .beta.-(p-tert-butylphenyl)propionaldehyde, Propionaldehyde, .beta.-(4-tert-butylphenyl)-.alpha.-methyl-, 3-(p-tert-Butylphenyl)isobutylaldehyde, CAS-80-54-6, LYSMERAL, Benzenepropanal, 4-[1,1-dimethylethyl]-.alpha.-methyl-, liliale, 2-(4-tert-Butylbenzyl)propionaldehyde, analytical standard, UNII-T7540GJV69, EINECS 201-289-8, LILESTRAL, BRN 0880140, PT-BUCINAL, NCGC00091024-01, .BETA.-LILIAL, 3-(4-tert-butylphenyl)-2-methyl-propanal, AI3-36196, p-tert-Butyl-alpha-methylhydrocinnamaldehyde, alpha-Methyl-p-(tert-butyl)hydrocinnamaldehyde, EC 201-289-8, p-tert-Butyl-alpha-methyldihydrocinnamic aldehyde, SCHEMBL81866, 4-07-00-00802 (Beilstein Handbook Reference), alpha-Methyl, beta-(p-tert-butylphenyl)propionaldehyde, orb1306548, orb3139785, CHEMBL1496715, Propionaldehyde, beta-(4-tert-butylphenyl)-alpha-methyl-, MSK3311, NSC22275, Tox21_201412, Tox21_303107, STK709232, WLN: VHY1&1R DX1&1&1, AKOS005522624, CGA 289273, CS-W015400, FB55115, HY-W014684, 2-[(4-tert-Butylphenyl)methyl]propanal, 4-tert-Butyl-a-methylhydrocinnamaldehyde, P-tert-butyl-a-methylhydrocinnamaldehyde, NCGC00091024-02, NCGC00091024-03, NCGC00257026-01, NCGC00258963-01, DS-17933, SY051280, (+/-)-BUTYLPHENYL METHYLPROPIONAL, 2-methyl-3-(4-tert-butylphenyl) propanal, 2-methyl-3-(4-tert-butylphenyl)-propanal, 3-(p-tert.-butylphenyl)-2-methylpropanal, DB-056445, p-t-Butyl-.alpha.-methylhydrocinnamaldehyde, ST4142856, 3-(4-t-butylphenyl)-2-methylpropionaldehyde, 3-(4-tert-Butylphenyl)-2-methylpropanal #, 4-tert-Butyl-alpha-methyl-hydrocinnamaldehyde, NS00008232, p-tert.butyl-alpha-methyl-hydrocinnamaldehyde, 2(4-TERT-BUTYLBENZYL) PROPIONALDEHYDE, 4-tert-Butyl-alpha-methyldihydrocinnamaldehyde, 2-(4-tert-Butylbenzyl)propionaldehyde, KOSHER, Benzenepropanal, 4-(tert-butyl)-alpha-methyl-, Benzenepropanal, 4-tert-butyl-.alpha.-methyl-, EN300-117673, 3-(p-tert.butylphenyl)-2-methyl-propionaldehyde, Benzenepropanal,1-dimethylethyl)-.alpha.-methyl-, 3-(4-tert-butyl-phenyl)-2-methyl-propionaldehyde, 3-(p-tert.butyl-phenyl)-2-methyl-propionaldehyde, 4-tert-butyl-.alpha.-methyl hydrocinnamic aldehyde, F048955, Q209290, 3-(p-tert.-butyl-phenyl)-2-methyl-propionaldehyde, Benzenepropanal, 4-(1,1-dimethylethyl)-|_-methyl-, HYDROCINNAMALDEHYDE, p-tert-BUTYL-alpha-METHYL-, .ALPHA.-METHYL-P-TERT-BUTYLHYDROCINNAMALDEHYDE, (+/-)-2-METHYL-3-(4-TERT-BUTYLPHENYL)PROPANAL, Z275122412, 3-(4-tert-Butylphenyl)isobutyraldehyde 1000 microg/mL in Acetonitrile
Theoretical properties:
molecular_formula: C14H20O
molecular_weight: 204.31 g/mol
exact_mass: 204.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lilial (a trade name for lily aldehyde, also known as lysmeral or lilestralis) is a chemical compound commonly used as a perfume in cosmetic preparations and laundry powders, often under the name butylphenyl methylpropional. It is an aromatic aldehyde, naturally occurring in crow-dipper and tomato plants, and produced synthetically in large scale. It was banned for use in cosmetics by the EU in March 2022 after being found to be harmful to fertility.
It is also used as an intermediate in the synthesis of agrochemicals such as fenpropimorph and fenpropidin.