Acetaldehyde
PubChem CID: 177
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| Compound Synonyms | acetaldehyde, ethanal, 75-07-0, acetic aldehyde, ethyl aldehyde, Acetaldehyd, Acetylaldehyde, aldehyde, Aldeide acetica, Octowy aldehyd, Aldehyde acetique, Ethylaldehyde, Azetaldehyd, Acetic ethanol, RCRA waste number U001, NSC 7594, acetaldehydes, NCI-C56326, Acetaldehyde (natural), FEMA No. 2003, CCRIS 1396, HSDB 230, ACETYL GROUP, ethaldehyde, MFCD00006991, CHEBI:15343, UNII-GO1N1ZPR3B, GO1N1ZPR3B, AI3-31167, EINECS 200-836-8, UN1089, DTXSID5039224, CH3CHO, NSC-7594, DTXCID202, ethanone, NSC7594, EC 200-836-8, ACETALDEHYDE (IARC), ACETALDEHYDE [IARC], ACETALDEHYDE (USP-RS), ACETALDEHYDE [USP-RS], Acetaldehyd [German], Acetaldehido, Octowy aldehyd [Polish], Aldeide acetica [Italian], Aldehyde acetique [French], Acetaldehyde Solution in Acetonitrile, 10000ug/mL, Acetic aldehyde, Ethanal, Ethyl aldehyde, NSC 7594, RCRA waste no. U001, Acetaldehyde, >=99%, meets FCC analytical specification, acetaldhyde, acetoaldehyde, Acetaldeyde, Acetehyde, acetic hydride, ethan-1-one, 8 - Formaldehyde, Acetaldehyde1501, MeCHO, Acetaldehyde Phenolic, ACETALD, CH2CHO, ACETALDEHYDE [MI], ACETALDEHYDE [FCC], bmse000647, Epitope ID:145667, ACETALDEHYDE [FHFI], ACETALDEHYDE [HPUS], ACETALDEHYDE [HSDB], WLN: VH1, Pesticide Code: 202300, ACETALDEHYDE [WHO-DD], Acetaldehyde, >=99%, FG, BIDD:ER0621, Acetaldehyde, >=99%, FCC, CHEMBL170365, GTPL6277, Acetaldehyde, analytical standard, CHEBI:16571, STR01382, Tox21_202479, Acetaldehyde, natural, >=99%, FG, Acetaldehyde, ReagentPlus(R), 99%, STL264249, AKOS000120180, Acetaldehyde 1000 microg/mL in Water, UN 1089, Acetaldehyde, ACS reagent, >=99.5%, CAS-75-07-0, Acetaldehyde, >=99%, FCC, stabilized, NCGC00091753-01, NCGC00260028-01, Acetaldehyde 1000 microg/mL in Methanol, InChI=1/C2H4O/c1-2-3/h2H,1H, MSK005046-10000A, Acetaldehyde, >=90.0%, SAJ first grade, A1640, Acetaldehyde [UN1089] [Flammable liquid], NS00010070, EN300-19152, 1ST005046-10000A, C00084, D78540, Q61457, Acetaldehyde, ReagentPlus(R), >=99.0% (GC), A838317, BRD-K77914232-001-01-3, Q57695648, Acetaldehyde, puriss. p.a., anhydrous, >=99.5% (GC), F2190-0651, Flavor and Extract Manufacturers' Association Number 2003, Acetaldehyde, United States Pharmacopeia (USP) Reference Standard, VINYL ALCOHOL (FROM ALCOHOLYSIS OR HYDROLYSIS OF VINYL ACETATE UNITS), 200-836-8 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 3.0 |
| Pathway Kegg Map Id | map00620 |
| Description | Flavouring agent and adjuvant used to impart orange, apple and butter flavours, component of food flavourings added to milk products, baked goods, fruit juices, candy, desserts and soft drinks [DFC] Acetaldehyde occurs naturally in ripe fruit, coffee, and bread, and is produced by plants as part of their normal metabolism. [Wikipedia] A colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis. [Pubchem]. Acetaldehyde is found in many foods, some of which are nutmeg, cocoa bean, small-leaf linden, and ginkgo nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 10.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P14550, Q9Y315, Q8TBG4 |
| Uniprot Id | P49189, P30838, P49419, P47895, P05091, P51648, P30837, Q03393, P14550, P08319, P48448, P43353, P11766, P00325, P40394, P07327, P28332, P00326, Q9Y315, Q8TBG4, P16473, P37231, P10275, Q16236, Q03181, P04792, P19838, P05412 |
| Iupac Name | acetaldehyde |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Target Id | NPT210 |
| Xlogp | -0.3 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Molecular Formula | C2H4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKHGUXGNUITLKF-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | 1.064 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.235 |
| Synonyms | Acetaldehyd, Acetaldehydes, Acetaldeyde, Aceteldehyde, Acetic aldehyde, Acetic ethanol, Acetylaldehyde, Azetaldehyd, Ethaldehyde, Ethanal, Ethyl aldehyde, Ethylaldehyde, FEMA 2003, Aldehyde |
| Substituent Name | Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound |
| Compound Name | Acetaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 44.0262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 44.0262 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 44.05 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 0.056971400000000005 |
| Inchi | InChI=1S/C2H4O/c1-2-3/h2H,1H3 |
| Smiles | CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Short-chain aldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 28. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 29. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 30. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 32. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all - 33. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 34. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 35. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 36. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 37. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all