3-Phenylpropanal
PubChem CID: 7707
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| Compound Synonyms | 3-Phenylpropanal, 3-Phenylpropionaldehyde, 104-53-0, Benzenepropanal, HYDROCINNAMALDEHYDE, Hydrocinnamic aldehyde, Benzylacetaldehyde, Dihydrocinnamaldehyde, 3-Phenyl-1-propanal, 3-Phenylpropylaldehyde, Phenylpropyl aldehyde, Propanal, phenyl-, Hydrocinnamylaldehyde, 3-Phenylpropyl aldehyde, beta-Phenylpropionaldehyde, Propionaidehyde, 3-phenyl-, 3-Phenyl-propionaldehyde, Phenylpropionaldehyde, 3-Phenylpropan-1-al, FEMA No. 2887, .beta.-Phenylpropionaldehyde, NSC 9271, EINECS 203-211-8, BRN 1071910, LP1E86N30T, 1335-10-0, DTXSID0047610, AI3-01377, NSC-9271, EINECS 215-620-9, DTXCID8027610, CHEBI:39940, 4-07-00-00692 (Beilstein Handbook Reference), 3-PHENYLPROPIONALDEHYDE [FCC], 3-PHENYLPROPIONALDEHYDE [FHFI], 3PL, 3-phenyl propionaldehyde, MFCD00007021, UNII-LP1E86N30T, 3phenylpropanal, Phenyl-Propanal, 3Phenyl1propanal, hydrocinnamaidehyde, 3-phenyl propanal, phenylpropylaldehyde, 3Phenylpropylaldehyde, 3-phenylproionaldehyde, Benzenepropanal, 9CI, 3Phenylpropyl aldehyde, betaPhenylpropionaldehyde, Propionaldehyde, 3phenyl, 3-Phenyl-Propionaidehyde, FLUNARIZINE_met002, beta -phenylpropionaldehyde, WLN: VH1UU1R, WLN: VH2R, SCHEMBL1335, UPCMLD00WV-107, CHEMBL440161, FEMA 2887, NSC9271, Tox21_302494, AKOS000120255, AB00823, CS-W007446, FP26997, Hydrocinnamaldehyde, >=95%, FG, FCC, NCGC00256683-01, BP-11455, CAS-104-53-0, DS-13816, Hydrocinnamaldehyde, technical grade, 90%, NS00006643, P0217, 3-Phenylpropionaldehyde Hydrocinnamic aldehyde, 3-phenylpropionaldehyde, hydrocinnamic aldehyde, EN300-18678, Hydrocinnamaldehyde, analytical reference material, Q174903, Z87002472, F2190-0593, 203-211-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CCCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in cinnamon, tomato, gruyere de comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry. Flavour ingredient. 3-Phenylpropanal is found in many foods, some of which are garden tomato (variety), chinese cinnamon, ceylon cinnamon, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16152 |
| Iupac Name | 3-phenylpropanal |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | &beta, -phenylpropionaldehyde, 3-Phenyl-1-propanal, 3-Phenyl-propionaidehyde, 3-Phenylpropan-1-al, 3-Phenylpropionaldehyde, 3-Phenylpropyl aldehyde, 3-Phenylpropylaldehyde, Benzenepropanal, Benzenepropanal, 9CI, Benzylacetaldehyde, beta -Phenylpropionaldehyde, Beta-phenylpropionaldehyde, Dihydrocinnamaldehyde, FEMA 2887, Hydrocinnamaldehyde, Hydrocinnamic aldehyde, Hydrocinnamylaldehyde, Phenyl-propanal, Phenylpropionaldehyde, Propanal, phenyl-, Propionaidehyde, 3-phenyl-, beta-Phenylpropionaldehyde, b-Phenylpropionaldehyde, Β-phenylpropionaldehyde, 3-Phenyl-propionaldehyde, Benzenepropanal, 9ci, 3-Phenylpropanal, 3-Phenylpropanaldehyde, 3-phenylpropanal, 3-phenylpropionaldehyde, hydrocinnamaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 3-Phenylpropanal |
| Kingdom | Organic compounds |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| Smiles | C1=CC=C(C=C1)CCC=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701108 - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132 - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132 - 8. Outgoing r'ship
FOUND_INto/from Derris Brevipes (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370 - 10. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1370 - 11. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132 - 13. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132 - 14. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132