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Tiglic aldehyde

PubChem CID: 5321950

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Compound Synonyms trans-2-Methyl-2-butenal, Tiglic aldehyde, 497-03-0, Tiglaldehyde, (E)-2-Methylbut-2-enal, Tiglinaldehyde, 1115-11-3, 2-methylbut-2-enal, 2,3-Dimethylacrolein, 2-Butenal, 2-methyl-, 2-Butenal, 2-methyl-, (2E)-, 2-Methylcrotonaldehyde, trans-Tiglaldehyde, 2-Butenal, 2-methyl-, (E)-, E-2-Methyl-2-butenal, trans-2,3-Dimethylacrolein, trans-Methyl-2-butenal, 2-METHYL-2-BUTENAL, Crotonaldehyde, 2-methyl-, (E)-, FEMA No. 3407, 2-methyl-(E)-2-butenal, Tiglic acid aldehyde, MFCD00006977, NSC-2179, (2E)-2-methylbut-2-enal, 27ZVE2K81C, DTXSID1049308, ACWQBUSCFPJUPN-HWKANZROSA-, (e)-2-methyl-2-butenal, 2-METHYL-2-BUTENAL [FHFI], 6038-09-1, NSC 2179, trans-2-Methylcrotonaldehyde, Tigaldehyde, trans-, 2-Methyl-2-butenal, trans-, 2-Methylcrotonaldehyde, (E)-, 2-Methyl-2-butenal, (E)-, (2Z)-2-methylbut-2-enal, 2-Butenal,2-methyl-(Z)-, 2-Methylbut-2-en-1-al, (E)-, EINECS 207-833-0, DTXSID00859414, UNII-27ZVE2K81C, AI3-24379, CCRIS 8097, 2,3Dimethylacrolein, 2Methylcrotonaldehyde, alpha-methylcrotonaldehyde, alpha,beta-dimethylacrolein, Tiglic aldehyde, >=96%, trans-2-methyl-but-2-enal, CHEMBL53493, DTXCID0029264, 2-Butenal,2-methyl-, (Z)-, DTXCID70809729, NSC2179, Tox21_202837, AKOS015912688, NCGC00260383-01, CAS-497-03-0, NS00022239, T1003, trans-2-Methyl-2-butenal, analytical standard, D92433, EN300-109078, EN300-304066, Q3045687, trans-2-Methyl-2-butenal, sum of isomers, >=99%, FG
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 C/C=C/C=O))C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description 2-methylbut-2-en-1-al, also known as (E)-2-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-methylbut-2-en-1-al is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbut-2-en-1-al can be found in apple, garden onion, and peppermint, which makes 2-methylbut-2-en-1-al a potential biomarker for the consumption of these food products.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 72.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-2-methylbut-2-enal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.9
Gsk 4 400 Rule True
Molecular Formula C5H8O
Prediction Swissadme 0.0
Inchi Key ACWQBUSCFPJUPN-HWKANZROSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -0.758
Rotatable Bond Count 1.0
Logd 0.776
Synonyms (e)-2-methyl-2-butenal, (e)-2-methylbut-2-enal, 2-methyl-2-butenal
Esol Class Very soluble
Functional Groups C/C=C(C)C=O
Compound Name Tiglic aldehyde
Prediction Hob Swissadme 0.0
Exact Mass 84.0575
Formal Charge 0.0
Monoisotopic Mass 84.0575
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 84.12
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -0.8751316
Inchi InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Smiles C/C=C(\C)/C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604
  • 11. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 13. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 14. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676
  • 15. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b
  • 17. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 18. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18967983
  • 20. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741
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