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Senecialdehyde

PubChem CID: 61020

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Compound Synonyms 3-Methyl-2-butenal, 107-86-8, 3-Methylbut-2-enal, 3-Methylcrotonaldehyde, Senecialdehyde, Prenal, 3,3-Dimethylacrolein, Senecioaldehyde, 2-BUTENAL, 3-METHYL-, Crotonaldehyde, 3-methyl-, beta,beta-Dimethylacrolein, beta-Methylcrotonaldehyde, 3-methyl-2-buten-1-al, 3,3-Dimethyl-acrylaldehyde, beta,beta-Dimethylacrylic aldehyde, FEMA No. 3646, 3,3-Dimethylacrylaldehyde, .beta.-Methylcrotonaldehyde, .beta.,.beta.-Dimethylacrolein, NSC 149164, 3-methyl-2-butenaldehyde, EINECS 203-527-6, MFCD00010291, DTXSID8029606, CHEBI:15825, 3-methyl-but-2-enal, 2JZ2B60W76, 90467-71-3, NSC-149164, SENECIALDEHYDE [MI], .beta.,.beta.-Dimethylacrylic aldehyde, DTXCID509606, 2-METHYL-2-BUTEN-4-AL, EC 203-527-6, 3-METHYL-2-BUTENAL [FHFI], Butenal, 3-methyl-, UNII-2JZ2B60W76, 3-methylbutenal, dimethylacroleine, p-renal, 3-Methylbuta-1,2-dien-1-ol, dimethyl acroleine, 3,3-dimethyl-acrolein, 3-methyl-crotonaldehyde, bmse000474, 3-methyl-but-2-en-1-al, 3-Methyl-2-butenal, 97%, 3-Methylcrotonaldehyde, 97%, 3,3-Dimethylacrolein, 3-Methylcrotonaldehyde, Prenal, CHEMBL453815, Crotonaldehyde, 3-methyl-(8CI), DTXSID30756462, 3-METHYL-(E)-2-BUTENAL, Crotonaldehyde, 3-methyl- (8CI), Tox21_200149, NSC149164, 3-Methyl-2-butenal, >=97%, FG, AKOS007930505, NCGC00248542-01, NCGC00257703-01, CAS-107-86-8, 3-Methylcrotonaldehyde, analytical standard, DB-003409, M0770, NS00008750, EN300-55189, C07330, A801771, Q27098245, 203-527-6
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 Acyclic monoterpenoids, Fatty aldehydes
Deep Smiles O=CC=CC)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Present in blackberry, grape brandy, cocoa, currants, baked potato, tea, costmary and white bread. Flavouring ingredient 3-Methyl-2-butenal is derivative of acrolein that is an alpha, beta unsaturated carbonyl metabolite. It can be formed endogenously during lipid peroxidation or after oxidative stress, and is considered to play an important role in human carcinogenesis. The endogenously formed acroleins are a constant source of DNA damage, can lead to mutation and can also induce tumors in humans. (PMID: 8319634), 3-methyl-2-butenal, which is an unsaturated aldehyde bearing substitution at the alkene terminus, is a poor inactivator of the enzymes protein tyrosine phosphatases (PTPs). The inactivation of PTPs can yield profound biological consequences arising from the disruption of cellular signaling pathways (PMID: 17655273). 3-Methyl-2-butenal is found in many foods, some of which are macadamia nut, sweet bay, annual wild rice, and calabash.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 68.0
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, P10275
Iupac Name 3-methylbut-2-enal
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.2
Superclass Organooxygen compounds
Subclass Alpha,beta-unsaturated carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C5H8O
Prediction Swissadme 0.0
Inchi Key SEPQTYODOKLVSB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -0.736
Rotatable Bond Count 1.0
State Solid
Logd 0.595
Synonyms &beta, -methylcrotonaldehyde, &beta, ,&beta, -dimethylacrolein, 2-Butenal, 3-methyl-, 3-methyl-2-butenal (prenal), 3-Methylbut-2-enal, 3-Methylcrotonaldehyde, 3-Methylcrotonaldehyde, 8CI, 3,3-Dimethyl-acrylaldehyde, 3,3-Dimethylacrolein, 3,3-Dimethylacrylaldehyde, b-Methylcrotonaldehyde, b,b-Dimethylacrolein, Beta-methylcrotonaldehyde, Beta,beta-dimethylacrolein, Beta,beta-dimethylacrylic aldehyde, Crotonaldehyde, 3-methyl-, Crotonaldehyde, 3-methyl- (8CI), FEMA 3646, Prenal, Senecialdehyde, Senecioaldehyde, β-methylcrotonaldehyde, β,β-dimethylacrolein, beta,beta-Dimethylacrolein, beta-Methylcrotonaldehyde, Β,β-dimethylacrolein, Β-methylcrotonaldehyde, beta,beta-Dimethylacrylic aldehyde, 2-Methyl-2-buten-4-al, 3-Methyl-2-buten-1-al, 3-Methyl-2-butenal, 3-Methyl-2-butenaldehyde, β,β-Dimethylacrylic aldehyde, 3-methyl-2-butenal, 3-methyl-2-butenal (syn. prenal)
Substituent Name Enal, Hydrocarbon derivative, Short-chain aldehyde, Aldehyde, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(C)=CC=O
Compound Name Senecialdehyde
Kingdom Organic compounds
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 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.0326316
Inchi InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Smiles CC(=CC=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Enals
Np Classifier Superclass Fatty acyls, Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913
  • 7. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 8. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 9. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 16. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 24. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
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