2,4-Octadienal, (2E,4E)-
PubChem CID: 5283329
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| Compound Synonyms | (2E,4E)-Octa-2,4-dienal, 2,4-Octadienal, 30361-28-5, (2E,4E)-2,4-Octadienal, 2,4-Octadienal, (2E,4E)-, 5577-44-6, Octadienal, (E,E)-2,4-Octadien-1-al, trans,trans-2,4-Octadienal, 2,4-Octadien-1-al, trans,trans-Octa-2,4-dienal, 2,4-Octadienal, (E,E)-, 2e,4e-octadienal, (E,E)-2,4-octadienal, Octa-2,4-dienal, FEMA No. 3721, PR4J26TQJD, 2,4-Octadienal, trans,trans-, EINECS 250-147-1, 38743-20-3, (e,e)-octa-2,4-dienal, (E)-2,(E)-4-Octadienal, 2,4-OCTADIEN-1-AL, (E,E)-, TRANS,TRANS-2,4-OCTADIENAL [FHFI], 2,4-Octadienal, predominantly trans,trans (Technical Grade), MFCD00014676, UNII-PR4J26TQJD, DTXSID10863562, SCHEMBL225645, SCHEMBL225646, FEMA 3721, DTXCID60812161, DTXSID00885475, CHEBI:165523, DVVATNQISMINCX-UHFFFAOYSA-N, LMFA06000034, AKOS015899862, DS-18477, DB-003127, CS-0186044, NS00050348, D71091, EN300-1867374, EN300-7380375, A830802, Q27286719, 2,4-Octadienal, predominantly trans,trans, >=95%, FG, 639-066-6 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Present in roasted beef, bread, cheese, cocoa beans, fresh salted salmon, sturgeon caviar, salmon roe, salmon oil, pickled ham, grapes, cooked mutton, peanuts, rice, roasted sesame seeds and black tea. Flavouring ingredient. (E,E)-2,4-Octadienal is found in many foods, some of which are milk and milk products, cereals and cereal products, nuts, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-octa-2,4-dienal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Xlogp | 2.2 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Molecular Formula | C8H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVVATNQISMINCX-YTXTXJHMSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.305 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.956 |
| Synonyms | (2E,4E)-2,4-Octadienal, (2E,4E)-Octa-2,4-dienal, (E,E)-2,4-Octadien-1-al, (E,E)-2,4-octadienal, (E,E)-octa-2,4-dienal, (E)-2,(E)-4-octadienal, 2,4-Octadienal, trans,trans-, FEMA 3721, trans,trans-2,4-Octadienal, trans,trans-Octa-2,4-dienal |
| Substituent Name | Medium-chain aldehyde, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound |
| Compound Name | 2,4-Octadienal, (2E,4E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.7130345999999999 |
| Inchi | InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+ |
| Smiles | CCC/C=C/C=C/C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Conyza Filaginoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients