3-Phenylbutanal
PubChem CID: 85979
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| Compound Synonyms | 3-Phenylbutyraldehyde, 3-Phenylbutanal, 16251-77-7, Benzenepropanal, beta-methyl-, Benzenepropanal, .beta.-methyl-, 1B5MVX2XGA, 3-Methyl-3-phenylpropanal, 3-phenylbutylaldehyde, TRIFERNAL, DTXSID4047098, EINECS 240-362-9, (RS)-3-PHENYLBUTANAL, (+/-)-3-phenylbutyraldehyde, DTXCID2027098, EC 240-362-9, .BETA.-METHYLBENZENEPROPANAL, 3-METHYL-3-PHENYLPROPIONALDEHYDE, J82.489E, HYDROCINNAMALDEHYDE, .BETA.-METHYL-, 3-phenyl-butyraldehyde, UNII-1B5MVX2XGA, hyacinth butanal, 3-Phenylbutanal #, 3-Phenylbutylraldehyde, 3- phenylbutyraldehyde, SCHEMBL1256, 3-Phenylbutyraldehyde, 97%, .+/-.-3-Phenylbutyraldehyde, BETA-METHYLBENZENEPROPANAL, CHEMBL3187537, Tox21_302323, MFCD00010698, AKOS008968666, HYDROCINNAMALDEHYDE, BETA-METHYL-, NCGC00256260-01, BS-21634, CAS-16251-77-7, DB-043527, NS00002036, EN300-56063, F87158, Q27252186, Z57921394, F2190-0616, InChI=1/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H, 240-362-9 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylbutanal |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYHGOWDLVRDUFA-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.125 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.094 |
| Compound Name | 3-Phenylbutanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.186707363636364 |
| Inchi | InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 |
| Smiles | CC(CC=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all