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2-Methyl-3-buten-2-ol

PubChem CID: 8257

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Compound Synonyms 2-METHYL-3-BUTEN-2-OL, 115-18-4, 2-Methylbut-3-en-2-ol, 3-Buten-2-ol, 2-methyl-, Methylbutenol, 3-Hydroxy-3-methylbutene, isoprenyl alcohol, 1,1-Dimethylallyl alcohol, 3-Hydroxy-3-methyl-1-butene, 3-Methyl-1-buten-3-ol, Dimethylvinylcarbinol, Dimethylvinylmethanol, Vinyldimethylcarbinol, 2-Methyl-3-butene-2-ol, 1,1-Dimethyl-2-propenol, 1,1-Dimethylallyl alchol, 2-Methyl-2-hydroxy-3-butene, 1,1-Dimethyl-2-propanol, 2-Methyl-3-buten-2-yl alcohol, alpha,alpha-Dimethylallyl alcohol, 3-Methyl-buten-(1)-ol-(3), 3-Methyl-1-butene-3-ol, EINECS 204-068-4, CH2=CHC(CH3)2OH, UNII-SH64HE46L9, NSC 15977, 2-Methyl but-3-ene-2-ol, 1-Buten-3-ol, 3-methyl-, 3-hydroxy-3-methylbut-1-ene, BRN 1698263, SH64HE46L9, 1,1-Dimethyl-2-propen-1-ol, DTXSID3047471, AI3-23122, 1-dimethyl-2-propenol, 1-dimethylallyl alcohol, MFCD00004470, NSC-15977, 3-methylbut-1-en-3-ol, .alpha.,.alpha.-Dimethylallyl alcohol, 2-methyl-but-3-en-2-ol, DTXCID1027471, 1,1-Dimethyl-2-propenyl alcoho, 1,1-dimethyl-2-propenyl alcohol, CHEBI:132752, EC 204-068-4, 4-01-00-02132 (Beilstein Handbook Reference), HYDROXY-3-METHYLBUTENE, 3-, dimethyl vinyl carbinol, 3-Methyl-buten-(1)-ol-(3) [German], 2Methylbut3en2ol, 3Methyl1buten3ol, 2-vinyl-2-propanol, 3Hydroxy3methylbutene, 1Buten3ol, 3methyl, 3Buten2ol, 2methyl, 1,1Dimethyl2propenol, 2Methyl2hydroxy3butene, 3-methyl-buten-3-ol, 3-Butyn-2-ol, 2-methyl- (8CI,9CI), 3Methylbuten(1)ol(3), 1,1Dimethylallyl alcohol, 2Methyl3buten2yl alcohol, 2-methylbut-3-ene-2-ol, 3-methyl-but-1-en-3-ol, 1, 1-Dimethyl-2-propenol, 1, 1-Dimethylallyl alcohol, 3-methyl-3-hydroxybut-1-ene, alpha,alphaDimethylallyl alcohol, CHEMBL4245903, 2-Methyl-3-buten-2-ol, 98%, NSC15977, Tox21_303823, STL570064, 2-Methyl-3-buten-2-ol, >=98%, AKOS009156785, SB83756, NCGC00357265-01, 3-Butyn-2-ol, 2-methyl-(8CI,9CI), CAS-115-18-4, FM158245, DB-060705, M0178, NS00003578, EN300-84043, C21402, Q209432
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
Deep Smiles C=CCO)C)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Isoprenyl alcohol is a flavouring ingredient. It is found in ylang ylang, orange juice, lemon juice, pineapple and other fruits.
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 55.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methylbut-3-en-2-ol
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.8
Superclass Organic oxygen compounds
Subclass Alcohols and polyols
Gsk 4 400 Rule True
Molecular Formula C5H10O
Prediction Swissadme 0.0
Inchi Key HNVRRHSXBLFLIG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -0.074
Rotatable Bond Count 1.0
State Liquid
Logd 0.947
Synonyms &alpha, ,&alpha, -dimethylallyl alcohol, 1-Buten-3-ol, 3-methyl-, 1, 1-Dimethyl-2-propenol, 1, 1-Dimethylallyl alcohol, 1,1-Dimethyl-2-propanol, 1,1-Dimethyl-2-propenol, 1,1-Dimethylallyl alchol, 1,1-Dimethylallyl alcohol, 2-methyl but-3-ene-2-ol, 2-Methyl-2-hydroxy-3-butene, 2-Methyl-3-buten-2-ol, 2-Methyl-3-buten-2-yl alcohol, 2-Methyl-3-butene-2-ol, 2-Methylbut-3-en-2-ol, 3-Buten-2-ol, 2-methyl-, 3-Butyn-2-ol, 2-methyl- (8CI,9CI), 3-Hydroxy-3-methyl-1-butene, 3-Hydroxy-3-methylbutene, 3-Methyl-1-buten-3-ol, 3-Methyl-1-butene-3-ol, 3-Methyl-buten-(1)-ol-(3), Alpha,alpha-dimethylallyl alcohol, CH2=CHC(CH3)2OH, Dimethylvinylcarbinol, Dimethylvinylmethanol, Isoprenyl alcohol, Methylbutenol, Vinyldimethylcarbinol, 1,1-Dimethyl-2-propen-1-ol, 1,1-Dimethyl-2-propenyl alcoho, 2-Methyl but-3-ene-2-ol, alpha,alpha-Dimethylallyl alcohol, CH2=chc(CH3)2oh, a,a-Dimethylallyl alcohol, Α,α-dimethylallyl alcohol, 3-Butyn-2-ol, 2-methyl- (8ci,9ci), 3-Hydroxy-3-methylbutene, titanium salt, 3-Hydroxy-3-methylbutene, tantalum salt, 3-Hydroxy-3-methylbutene, aluminum salt, 3-Hydroxy-3-methylbutene, geranium (4+) salt, 3-Hydroxy-3-methylbutene, niobium (5+) salt, 2-methyl-3-buten-2-ol, 2-methyl-but-3-en-2-ol, 2-methylbut-3-en-2-ol
Esol Class Very soluble
Functional Groups C=CC, CO
Compound Name 2-Methyl-3-buten-2-ol
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 -0.7994307999999999
Inchi InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
Smiles CC(C)(C=C)O
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Tertiary alcohols
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 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 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 Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 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 Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833
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  • 25. 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
  • 26. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 29. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
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  • 31. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Litsea Glutinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700687
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  • 38. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673
  • 40. Outgoing r'ship FOUND_IN to/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655
  • 41. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 42. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 44. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 45. Outgoing r'ship FOUND_IN to/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609
  • 46. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 48. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886
  • 56. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 57. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 58. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700653
  • 59. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 60. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 61. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 62. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1373
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