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Isobutyraldehyde

PubChem CID: 6561

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Compound Synonyms ISOBUTYRALDEHYDE, 2-Methylpropanal, 78-84-2, Isobutanal, 2-Methylpropionaldehyde, Isobutylaldehyde, Propanal, 2-methyl-, Isobutyric aldehyde, Valine aldehyde, 2-Methyl-1-propanal, Isopropylaldehyde, Isopropylformaldehyde, Isobutaldehyde, Isobutyraldehyd, Methylpropanal, Isobutyral, Methyl propanal, Isobutyryl aldehyde, Isopropyl aldehyde, alpha-Methylpropionaldehyde, Isopropyl formaldehyde, isobutyl aldehyde, Propionaldehyde, 2-methyl-, ISO-BUTYRALDEHYDE, FEMA No. 2220, Isobutyraldehyde (natural), NCI-C60968, NSC 6739, CCRIS 1101, HSDB 614, EINECS 201-149-6, .alpha.-Methylpropionaldehyde, UNII-C42E28168L, CHEBI:48943, iso-C3H7CHO, AI3-15311, 2-methyl-propionaldehyde, NSC-6739, 2-METHYL-PROPANAL, C42E28168L, ISOPROPYLCARBOXALDEHYDE, DTXSID9021635, EC 201-149-6, Isobutyraldehyde, 98%, ISOBUTYRALDEHYDE (USP-RS), ISOBUTYRALDEHYDE [USP-RS], Isobutyraldehyd [Czech], isobutyl aldehy de, Butyric iso aldehyde, MFCD00006980, UN2045, isobutyraldehye, i-butyraldehyde, iso-butanal, i-butanal, 2-methypropanal, so-Butyl aldehyde, iso-butyl aldehyde, dimethylacetaldehyde, 2-FORMYLPROPANE, 2-methyl-propan-1-one, Isobutyraldehyde, >=99%, alpha -methylpropionaldehyde, Isobutyraldehyde, redistilled, ISOBUTYRALDEHYDE [MI], Isobutyraldehyde, dry, 98%, 2-methylpropanal (isobutanal), ISOBUTYRALDEHYDE [FCC], WLN: VHY1&1, ISOBUTYRALDEHYDE [FHFI], ISOBUTYRALDEHYDE [HSDB], DTXCID201635, CHEMBL1404017, Isobutyraldehyde, >=98%, FG, FEMA 2220, Isobutyraldehyde 2-Methylpropanal, Isobutyraldehyde, >=98%, FCC, NSC6739, AAA07884, Isobutyraldehyde or isobutyl aldehyde, Isobutyraldehyde, analytical standard, Tox21_200024, BBL034648, STL264210, Isobutyraldehyde, natural, 96%, FG, AKOS000119887, UN 2045, CAS-78-84-2, NCGC00091788-01, NCGC00091788-02, NCGC00257578-01, BP-20619, Isobutyraldehyde, redistilled, >=99.5%, I0101, NS00004602, EN300-19563, C22919, A839508, Q418164, InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H, F2190-0633, Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid], 201-149-6
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 O=CCC)C
Heavy Atom Count 5.0
Classyfire Class Organooxygen compounds
Description Found in tea, beer, sake, brandy, fresh fruits (apple, banana, cherry etc.), breads, cooked pork, and spearmint oil
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 30.6
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16152, P04150
Iupac Name 2-methylpropanal
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.8
Superclass Organooxygen compounds
Subclass Aldehydes
Gsk 4 400 Rule True
Molecular Formula C4H8O
Prediction Swissadme 0.0
Inchi Key AMIMRNSIRUDHCM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs 0.092
Rotatable Bond Count 1.0
State Liquid
Logd 0.612
Synonyms &alpha, -methylpropionaldehyde, 2-Methyl-1-propanal, 2-METHYL-PROPANAL, 2-Methyl-propionaldehyde, 2-methylpropanal (isobutanal), 2-Methylpropanal oxime, 2-Methylpropionaldehyde, a-Methylpropionaldehyde, alpha -Methylpropionaldehyde, Alpha-methylpropionaldehyde, Butyric iso aldehyde, FEMA 2220, Iso-butyraldehyde, iso-C3H7CHO, Isobutaldehyde, Isobutanal, Isobutyl aldehy de, Isobutyl aldehyde, Isobutylaldehyde, Isobutyral, Isobutyraldehyd, Isobutyraldehyde, Isobutyraldehyde oxime, Isobutyric aldehyde, Isobutyryl aldehyde, Isopropyl aldehyde, Isopropyl formaldehyde, Isopropylaldehyde, Isopropylformaldehyde, Methyl propanal, Methylpropanal, Propanal, 2-methyl-, Propionaldehyde, 2-methyl-, So-butyl aldehyde, Valine aldehyde, α-methylpropionaldehyde, alpha-Methylpropionaldehyde, Α-methylpropionaldehyde, 2-METHYL-propanal, iso-Butyraldehyde, so-Butyl aldehyde, 2-Methylpropanal, 2-methyl propanal, 2-methyl-propanal, 2-methylpropanal, isobutanal, isobutylaldehyde (2-methylpropanal), isobutyral
Substituent Name Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC=O
Compound Name Isobutyraldehyde
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 -0.7061634000000001
Inchi InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Smiles CC(C)C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Short-chain aldehydes
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aroma (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5
  • 2. Outgoing r'ship FOUND_IN to/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5
  • 3. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700935
  • 16. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Crocus Sativus (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 Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 21. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 22. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 24. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060312
  • 25. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 26. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 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 Phaseolus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18967983
  • 29. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 31. 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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