Lilial
PubChem CID: 228987
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| Compound Synonyms | 80-54-6, Lilial, 3-(4-(tert-Butyl)phenyl)-2-methylpropanal, lily aldehyde, 3-(4-tert-Butylphenyl)isobutyraldehyde, Lilestralis, 3-(4-tert-Butylphenyl)-2-methylpropanal, 2-(4-tert-Butylbenzyl)propionaldehyde, Lilyal, Butylphenyl methylpropional, Lilyaldehyde, 3-(4-tert-Butylphenyl)-2-methylpropionaldehyde, DTXSID9026500, Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-, MFCD00047655, NSC 22275, UNII-T7540GJV69, LILESTRAL, LYSMERAL, PT-BUCINAL, 4-tert-butyl-alpha-methylhydrocinnamaldehyde, .BETA.-LILIAL, EINECS 201-289-8, NSC-22275, BRN 0880140, AI3-36196, p-tert-Butyl-alpha-methylhydrocinnamaldehyde, DTXCID606500, 3-[4-(tert-butyl)phenyl]-2-methylpropanal, p-t-butyl-alpha-methylhydrocinnamic aldehyde, alpha-Methyl-p-(tert-butyl)hydrocinnamaldehyde, p-tert-Butyl-.alpha.-methylhydrocinnamaldehyde, EC 201-289-8, .alpha.-Methyl-p-(tert-butyl)hydrocinnamaldehyde, p-tert-Butyl-.alpha.-methylhydrocinnamic aldehyde, p-tert-Butyl-alpha-methyldihydrocinnamic aldehyde, T7540GJV69, 4-07-00-00802 (Beilstein Handbook Reference), Hydrocinnamaldehyde, p-tert-butyl-.alpha.-methyl-, alpha-Methyl, beta-(p-tert-butylphenyl)propionaldehyde, Benzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl-, Propanal, .alpha.-methyl-.beta.-(p-tert.-butylphenyl)-, Propionaldehyde, beta-(4-tert-butylphenyl)-alpha-methyl-, 2-[(4-tert-Butylphenyl)methyl]propanal, .alpha.-Methyl, .beta.-(p-tert-butylphenyl)propionaldehyde, (+/-)-BUTYLPHENYL METHYLPROPIONAL, Propionaldehyde, .beta.-(4-tert-butylphenyl)-.alpha.-methyl-, p-t-Butyl-.alpha.-methylhydrocinnamaldehyde, 2(4-TERT-BUTYLBENZYL) PROPIONALDEHYDE, Benzenepropanal, 4-(tert-butyl)-alpha-methyl-, Benzenepropanal, 4-tert-butyl-.alpha.-methyl-, 4-tert-butyl-.alpha.-methyl hydrocinnamic aldehyde, HYDROCINNAMALDEHYDE, p-tert-BUTYL-alpha-METHYL-, .ALPHA.-METHYL-P-TERT-BUTYLHYDROCINNAMALDEHYDE, (+/-)-2-METHYL-3-(4-TERT-BUTYLPHENYL)PROPANAL, Benzenepropanal, 4-[1,1-dimethylethyl]-.alpha.-methyl-, 3-(p-tert-Butylphenyl)isobutylaldehyde, 2-((4-tert-Butylphenyl)methyl)propanal, CAS-80-54-6, liliale, 2-(4-tert-Butylbenzyl)propionaldehyde, analytical standard, BETA-LILIAL, NCGC00091024-01, p-t-Butyl-alpha-methylhydrocinnamaldehyde, Protectol PP (Lilial), beta-3-(4-tert-Butylphenyl)isobutyraldehyde, p-tert-Butyl-alpha-methylhydrocinnamic aldehyde, SCHEMBL81866, CHEMBL1496715, NSC22275, Tox21_201412, Tox21_303107, STK709232, WLN: VHY1&1R DX1&1&1, AKOS005522624, CGA 289273, CS-W015400, FB55115, HY-W014684, 4-tert-Butyl-a-methylhydrocinnamaldehyde, P-tert-butyl-a-methylhydrocinnamaldehyde, NCGC00091024-02, NCGC00091024-03, NCGC00257026-01, NCGC00258963-01, BUTYLPHENYL METHYLPROPIONAL [INCI], DS-17933, SY051280, 2-methyl-3-(4-tert-butylphenyl) propanal, 2-methyl-3-(4-tert-butylphenyl)-propanal, 3-(p-tert.-butylphenyl)-2-methylpropanal, DB-056445, 3-(4-t-butylphenyl)-2-methylpropionaldehyde, 3-(4-tert-Butylphenyl)-2-methylpropanal #, 4-tert-Butyl-alpha-methyl-hydrocinnamaldehyde, B1145, Benzenepropanal, 4-tert-butyl-alpha-methyl-, NS00008232, p-tert.butyl-alpha-methyl-hydrocinnamaldehyde, 4-tert-Butyl-alpha-methyldihydrocinnamaldehyde, 2-(4-tert-Butylbenzyl)propionaldehyde, KOSHER, EN300-117673, 3-(p-tert.butylphenyl)-2-methyl-propionaldehyde, 4-tert-butyl-alpha-methyl hydrocinnamic aldehyde, Benzenepropanal,1-dimethylethyl)-.alpha.-methyl-, 3-(4-tert-butyl-phenyl)-2-methyl-propionaldehyde, 3-(p-tert.butyl-phenyl)-2-methyl-propionaldehyde, ALPHA-METHYL-P-TERT-BUTYLHYDROCINNAMALDEHYDE, Q209290, 3-(p-tert.-butyl-phenyl)-2-methyl-propionaldehyde, Propanal, alpha-methyl-beta-(p-tert.-butylphenyl)-, Z275122412, 3-(4-tert-Butylphenyl)isobutyraldehyde 1000 microg/mL in Acetonitrile |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P04637, P10275, P04150, P10828, Q12809, Q16236, P51449, Q8NHB7, P31648, P04792, Q03181 |
| Iupac Name | 3-(4-tert-butylphenyl)-2-methylpropanal |
| Prediction Hob | 1.0 |
| Target Id | NPT210, NPT539 |
| Xlogp | 3.9 |
| Molecular Formula | C14H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDQFDHOLCGWZPU-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.223 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.798 |
| Compound Name | Lilial |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.570540599999999 |
| 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 |
| Smiles | CC(CC1=CC=C(C=C1)C(C)(C)C)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all