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Prenol

PubChem CID: 11173

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Compound Synonyms 3-METHYL-2-BUTEN-1-OL, 556-82-1, Prenol, 3-Methylbut-2-en-1-ol, 3,3-Dimethylallyl alcohol, 2-Buten-1-ol, 3-methyl-, Prenyl alcohol, 3-Methyl-2-butenol, Dimethylallyl alcohol, 3-Methylcrotyl alcohol, 3-Methyl-2-butenyl alcohol, 3-Methyl-2-butene-1-ol, butenol methyl, FEMA No. 3647, 2-Butenol, 3-methyl, NSC 158709, EINECS 209-141-4, Methyl-3-but-2-en-1-ol, MFCD00002916, .gamma.,.gamma.-Dimethylallyl alcohol, UNII-55MY0HM445, BRN 1633479, DTXSID2027206, CHEBI:16019, 2-methyl-2-buten-4-ol, NSC-158709, 3-methyl-but-2-en-1-ol, ISOPENT-2-EN-1-OL, DTXCID507206, FEMA 3647, EC 209-141-4, 55MY0HM445, 4-01-00-02129 (Beilstein Handbook Reference), 3-METHYLBUT-2-EN-1-OL [FHFI], CAS-556-82-1, 3Methyl2butenol, 2Methyl2buten4ol, 3Methylbut2en1ol, 3Methylbuten2ol1, 3,3-Dimethylallyl alcohol, 3-Methyl-2-butenyl alcohol, Dimethylallyl alcohol, Prenol, Prenyl alcohol, 3-methylbut-2-enol, 3Methylcrotyl alcohol, 2Buten1ol, 3methyl, 3Methyl2butenyl alcohol, 3-methyl-2-buten-1ol, 3,3Dimethylallyl alcohol, gamma-Methylcrotyl Alcohol, 3-methyl-2 -buten-1-ol, gamma,gammaDimethylallyl alcohol, CHEMBL3184952, 3-Methyl-2-buten-1-ol, 99%, Tox21_202234, Tox21_303419, BBL011665, LMFA05000106, NSC158709, s3123, STL163363, AKOS005716671, CS-W013751, HY-W013035, SB83755, NCGC00249194-01, NCGC00257241-01, NCGC00259783-01, PD144390, 3-Methyl-2-buten-1-ol, >=98%, FG, M0714, NS00005818, EN300-73249, C01390, F20316, Q425512, Z431953402, 209-141-4
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Acyclic monoterpenoids, Fatty alcohols
Deep Smiles OCC=CC)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Constituent of ylang-ylang and hop oils. Found in orange peel oil and various fruits e.g. orange, lemon, lime, grape, pineapple, purple passion fruit, loganberry etc. Flavouring ingredient.
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 51.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00204, P22309, n.a., Q03181
Iupac Name 3-methylbut-2-en-1-ol
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.0
Superclass Organic oxygen compounds
Subclass Alcohols and polyols
Gsk 4 400 Rule True
Molecular Formula C5H10O
Prediction Swissadme 0.0
Inchi Key ASUAYTHWZCLXAN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -0.435
Rotatable Bond Count 1.0
State Liquid
Logd 0.88
Synonyms 2-Buten-1-ol, 3-methyl-, 2-butenol, 3-methyl, 3-Methyl-2-butene-1-ol, 3-Methyl-2-butenol, 3-Methyl-2-butenyl alcohol, 3-methylbut-2-en-1-ol, 3-Methylcrotyl alcohol, 3,3-Dimethylallyl alcohol, Butenol methyl, Dimethylallyl alcohol, FEMA 3647, Isopentenol, Isopentenyl alcohol, Methyl-3-but-2-en-1-ol, Prenol, Prenyl alcohol, 3-Methyl-2-buten-1-ol, 2-Butenol, 3-methyl, 3-Methylbut-2-en-1-ol, (e)-3-methyl-2-butenol, 3-methyl-2-buten-1-ol, 3-methyl-2-buten-1-ol (syn.4 prenol), 3-methyl-2-buten-1-ol b, 3-methyl-2-butenol, 3-methyl-but-2-en-1-ol, 3-methylbut-2-en-1-ol, prenol, prenol (3-methylbut-2-en-1-01)
Esol Class Very soluble
Functional Groups CC=C(C)C, CO
Compound Name Prenol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 86.0732
Formal Charge 0.0
Monoisotopic Mass 86.0732
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 86.13
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 -0.9632308
Inchi InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Smiles CC(=CCO)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Primary alcohols
Np Classifier Superclass Fatty acyls, Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Balsamea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644040
  • 2. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1649200
  • 9. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689
  • 11. Outgoing r'ship FOUND_IN to/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689
  • 12. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699449
  • 17. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 18. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 19. Outgoing r'ship FOUND_IN to/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849
  • 20. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 24. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150
  • 28. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554
  • 30. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 33. Outgoing r'ship FOUND_IN to/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655
  • 34. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 35. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 37. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 38. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 40. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 48. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731
  • 49. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 50. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 51. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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