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Butyraldehyde

PubChem CID: 261

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Compound Synonyms butyraldehyde, butanal, 123-72-8, n-butyraldehyde, Butyral, 1-butanal, Butyric aldehyde, Butaldehyde, Butanaldehyde, Butylaldehyde, Butal, n-Butanal, Butalyde, Butyraldehyd, Butyl aldehyde, Aldeide butirrica, Aldehyde butyrique, Butyrylaldehyde, n-Butyl aldehyde, butan-1-al, NCI-C56291, FEMA Number 2219, NSC 62779, CCRIS 3221, HSDB 2798, n-C3H7CHO, EINECS 204-646-6, MFCD00007023, BRN 0506061, DTXSID8021513, CHEBI:15743, AI3-24198, UNII-H21352682A, NSC-62779, DTXCID601513, FEMA NO. 2219, H21352682A, BUTANAL N-BUTYRALDEHYDE, EC 204-646-6, 4-01-00-03229 (Beilstein Handbook Reference), BUTYRALDEHYDE (USP-RS), BUTYRALDEHYDE [USP-RS], Butyraldehyd [German], Aldehyde butyrique [French], Aldeide butirrica [Italian], 27789-14-6, Butyraldehyde (crude), UN1129, Butirraldehido, butyr-aldehyde, n-Butylaldehyde, n -butyraldehyde, 1-butanone, n- butanal, n-butyric aldehyde, Butanal, 1-Butanal, Butyraldehyde(CZECH, Butyraldehyde, 99%, BUTYRALDEHYDE [MI], bmse000972, BUTYRALDEHYDE [FCC], Butyraldehyde, natural, FG, WLN: VH3, BUTYRALDEHYDE [FHFI], BUTYRALDEHYDE [HSDB], Butyraldehyde, >=96.0%, Pesticide Code: 202500, CHEMBL1478334, Butyraldehyde, >=99.0%, dry, BCP29795, NSC62779, Tox21_202491, STL281871, AKOS000120429, UN 1129, NCGC00091658-01, NCGC00260040-01, CAS-123-72-8, FB168676, B0751, NS00007479, Butyraldehyde [UN1129] [Flammable liquid], EN300-18029, C01412, Q410603, Butyraldehyde, purified by redistillation, >=99.5%, F2190-0595, InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H, Butyraldehyde, United States Pharmacopeia (USP) Reference Standard, 204-646-6, Butyraldehyde, analytical standard, contains ~0.1% 2,6-di-tert-butyl-4-methylphenol and ~1% water as stabilizer
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles CCCC=O
Heavy Atom Count 5.0
Classyfire Class Organooxygen compounds
Description Occurs in essential oils, e.g. lavender, hopand is also present in apple, banana, blackberry, hog plum, wheat bread, malt whiskey, red or white wine, tea, toasted oat flakes and other foodstuffs. Flavouring agent Butanal is an organic compound that is the aldehyde analog of butane. It is a colorless flammable liquid with an acrid smell. It is miscible with most organic solvents.(wikipedia), IN man, butanal is a biomarker for oxidative damage to lipids, proteins and DNA. (PubMed ID 15763951 ), Butyraldehyde, also known as butanal, is an organic compound with the formula CH3(CH2)2CHO. This compound is the aldehyde derivative of butane. It is a colourless flammable liquid with an acrid smell. It is miscible with most organic solvents. Butanal is found in many foods, some of which are jostaberry, jicama, black elderberry, and german camomile.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 24.8
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id Q8NBN7
Uniprot Id Q8NBN7, P00352, Q16236, P10145, P51449
Iupac Name butanal
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT94
Xlogp 0.9
Superclass Organooxygen compounds
Subclass Aldehydes
Gsk 4 400 Rule True
Molecular Formula C4H8O
Prediction Swissadme 0.0
Inchi Key ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -0.032
Rotatable Bond Count 2.0
State Liquid
Logd 0.745
Synonyms 1-Butanal, Aldehyde butyrique, Aldeide butirrica, Butal, Butaldehyde, Butalyde, butan-1-al, Butanal n-butyraldehyde, Butanaldehyde, Butyl aldehyde, Butylaldehyde, Butyral, Butyraldehyd, Butyraldehyd(german), Butyraldehyde, Butyraldehyde (crude), Butyraldehyde [UN1129] [Flammable liquid], Butyraldehyde, 8CI, Butyric aldehyde, Butyrylaldehyde, FEMA 2219, N-butanal, N-butyl aldehyde, N-butylaldehyde, N-butyraldehyde, n-C3H7CHO, Butan-1-al, N-Butanal, N-Butyl aldehyde, N-Butyraldehyde, N-C3H7CHO, N-Butylaldehyde, butanal, butyraldehyde
Substituent Name Alpha-hydrogen aldehyde, Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC=O
Compound Name Butyraldehyde
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 72.0575
Formal Charge 0.0
Monoisotopic Mass 72.0575
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 72.11
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -0.7094634
Inchi InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Smiles CCCC=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alpha-hydrogen aldehydes
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701065
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Reference:ISBN:9770972795006
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Butea Monosperma (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 15. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 16. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698616
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700375
  • 18. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 21. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108
  • 28. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 32. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112
  • 35. Outgoing r'ship FOUND_IN to/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712203
  • 36. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 37. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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