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5-Methylfurfural

PubChem CID: 12097

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Compound Synonyms 5-METHYLFURFURAL, 620-02-0, 5-Methylfuran-2-carbaldehyde, 5-Methyl-2-furaldehyde, 5-Methyl furfural, 5-Methyl-2-furfural, 2-Furancarboxaldehyde, 5-methyl-, 5-Methyl-2-furancarboxaldehyde, 5-Methylfuran-2-al, 5-Methylfurfuraldehyde, 2-Formyl-5-methylfuran, 2-Methyl-5-formylfuran, 5-Methyl-2-furfuraldehyde, 2-Furaldehyde, 5-methyl-, 5-methyl-2-furancarbaldehyde, FEMA No. 2702, CCRIS 2921, 5-Methyl-2-furanaldehyde, 5-MethyIfurfural, 5-methyl-furfural, EINECS 210-622-6, MFCD00003232, UNII-4482BZC72D, 5-methyl-furan-2-carbaldehyde, BRN 0106895, Furfural, 5-methyl-, 5-METHYLFURAN-2-ALDEHYDE, AI3-36591, METHYL-5-FURALDEHYDE, METHYL FURFURAL, 5-, CHEBI:2091, DTXSID1060714, OUDFNZMQXZILJD-UHFFFAOYSA-, 4482BZC72D, 5-17-09-00404 (Beilstein Handbook Reference), 5-METHYL-2-FURFURYLALDEHYDE, 2-FORMYL-5-METHYLTETRAHYDROFURAN, 5-Methyl-2-furfural, 5-Methylfuran-2-carbaldehyde, methylfurfural, Methyl-5-furfural, alpha-Methylfurfural, 5-methyl furaldehyde, 5-methyl furfuraldehyde, 2-methylfuran-5-aldehyde, 5-Methylfurfural (Standard), SCHEMBL51606, 5-methylfuran-2 carbaldehyde, 5-methylfuran-2-carboxaldehyde, QSPL 010, 5-methyl-2-furancarboxyaldehyde, CHEMBL2230304, DTXCID6043200, SCHEMBL11096252, FEMA 2702, HY-Y0543R, 5-METHYL FURFURAL [FCC], 5-METHYL FURFURAL [FHFI], 5-Methylfurfural, >=98%, FG, BCP31055, HY-Y0543, STR02593, AC7802, GEO-01838, s9381, 5-METHYL-2-FURANCARBOXALDEHYD, AKOS000119751, CCG-266047, CS-W020103, FM04169, 5-Methylfurfural, ReagentPlus(R), 99%, AC-34339, BP-30242, PD087963, SY001535, M0254, NS00012895, EN300-17263, 5-Methylfurfural, analytical reference material, 5-Methylfurfural, Vetec(TM) reagent grade, 98%, 5-Methylfuran-2-carbaldehyde, 5-Methyl-2-furaldehyde, 5-Methyl-2-furancarboxaldehyde, 5-Methyl-2-furaldehyde, Q22830264, Z56899216, F2190-0577
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Furans
Deep Smiles Ccccco5)C=O
Heavy Atom Count 8.0
Classyfire Class Organooxygen compounds
Description Isolated from brown algae and other plant sources, doubtless as a secondary production from saccharides. Flavouring ingredient. 5-Methyl-2-furancarboxaldehyde is found in many foods, some of which are pepper (c. frutescens), yellow bell pepper, red bell pepper, and pepper (c. annuum).
Scaffold Graph Node Level C1CCOC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 90.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-methylfuran-2-carbaldehyde
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.7
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C6H6O2
Scaffold Graph Node Bond Level c1ccoc1
Prediction Swissadme 0.0
Inchi Key OUDFNZMQXZILJD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1666666666666666
Logs -0.968
Rotatable Bond Count 1.0
Logd 1.303
Synonyms 2-Formyl-5-methylfuran, 2-Furaldehyde, 5-methyl-, 2-Furancarboxaldehyde, 5-methyl-, 2-Methyl-5-formylfuran, 5-Methyl furfural, 5-Methyl-2-furaldehyde, 5-methyl-2-furanaldehyde, 5-Methyl-2-furancarbaldehyde, 5-Methyl-2-furancarboxyaldehyde, 5-Methyl-2-furfural, 5-Methyl-2-furfuraldehyde, 5-Methyl-furfural, 5-Methylfuran-2-al, 5-methylfuran-2-carbaldehyde, 5-Methylfurfural, 5-Methylfurfuraldehyde, Alpha-methylfurfural, FEMA 2702, Furfural, 5-methyl-, Methyl-5-furfural, 5-Methyl-2-furanaldehyde, 5-Methylfuran-2-carbaldehyde, alpha-Methylfurfural, Methylfurfural, 5-methyl-2-furaldehyde, 5-methyl-2-furfuraldehyde, 5-methyl-furfural, furfural, 5-methyl, furfural,5-methyl, α-methylfurfural
Esol Class Very soluble
Functional Groups cC=O, coc
Compound Name 5-Methylfurfural
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 110.037
Formal Charge 0.0
Monoisotopic Mass 110.037
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 110.11
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.3412943999999998
Inchi InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Smiles CC1=CC=C(O1)C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aryl-aldehydes
Np Classifier Superclass Cyclic polyketides

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 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 Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533
  • 13. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_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 Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 21. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14664527
  • 26. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 29. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_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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