Isoamyl alcohol
PubChem CID: 31260
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| Compound Synonyms | Isoamyl alcohol, 3-Methyl-1-butanol, Isopentyl alcohol, 3-Methylbutan-1-ol, 123-51-3, Isopentanol, 3-Methylbutanol, 1-Butanol, 3-methyl-, Isoamylol, Isobutylcarbinol, Iso-amylalkohol, 2-Methyl-4-butanol, Isobutyl carbinol, Iso-amyl alcohol, ISOAMYLALCOHOL, Alcool isoamylique, Amylowy alkohol, Isoamyl alkohol, Alcool amilico, Fermentation amyl alcohol, i-Amyl Alcohol, 3-Metil-butanolo, isopentan-1-ol, Primary isoamyl alcohol, Isoamyl alcohol (natural), 1-Hydroxy-3-Methylbutane, FEMA No. 2057, FEMA Number 2057, MFCD00002934, NSC 1029, 3-methylbutyl alcohol, HSDB 605, Isopentylalkohol, 3-Methyl-Butan-1-Ol, Isoamyl alcohol, primary, UNII-DEM9NIT1J4, DEM9NIT1J4, 3-methyl-Butanol, EINECS 204-633-5, CCRIS 8806, DTXSID3025469, CHEBI:15837, AI3-15288, Methyl-3-butan-1-ol, NSC-1029, NSC-7905, Butan-1-ol, 3-methyl, Fuseloel, DTXCID705469, Huile de fusel, 3-METHYL-BUTAN-(1)-OL, EC 204-633-5, EINECS 229-179-5, Magnesium bis(3-methylbutan-1-olate), isoamyl-alcohol, WLN: Q2Y1 & 1, Isoamyl alkohol [Czech], Alcool amilico [Italian], Amylowy alkohol [Polish], Iso-amylalkohol [German], 3-METHYL-1-BUTANOL (USP-RS), 3-METHYL-1-BUTANOL [USP-RS], Alcool isoamylique [French], 3-Metil-butanolo [Italian], 6423-06-9, iso-amylalcohol, isopentylalcohol, 3-methylbutanoI, 3-methyl butanol, Iso Amyl Alcohol, 3-methyl 1-butanol, 3-methyl-1 butanol, 3-methylbutane-1-ol, Butanol, 3-methyl-, Isoamyl alcohol (primary and secondary), POTATO SPIRIT OIL, 3-Methyl-1-butanol, 98%, ISOAMYL ALCOHOL [FCC], ISOAMYL ALCOHOL [FHFI], ISOAMYL ALCOHOL [HSDB], ISOPENTYL ALCOHOL [MI], CHEMBL372396, QSPL 002, Isoamyl alcohol, >=98%, FG, NSC1029, NSC7905, Isoamyl alcohol (3-methyl butanol), isopentyl alcohol (isoamyl alcohol), 3-Methylbutanol, analytical standard, Tox21_302359, LMFA05000108, STL282718, 3-Methyl-1-butanol A.C.S. Reagent, 3-Methyl-1-butanol, LR, >=98%, AKOS000118739, DB02296, FM45118, 3-Methyl-1-butanol, p.a., 99.8%, Isoamyl alcohol, natural, >=98%, FG, 3-Methyl-1-butanol, analytical standard, NCGC00255329-01, 3-Methyl-1-butanol, anhydrous, >=99%, CAS-123-51-3, 3-Methyl-1-butanol, reagent grade, 98%, 3-Methyl-1-butanol, technical grade, 95%, Isoamyl alcohol, Isopentanol, Isobutylcarbinol, I0289, NS00008204, EN300-19333, 3-Methyl-1-butanol, ACS reagent, >=98.5%, 3-Methyl-1-butanol, biotech. grade, >=99%, 3-Methyl-1-butanol, ReagentPlus(R), >=99%, C07328, 3-Methyl-1-butanol, SAJ first grade, >=96.0%, Q223101, 3-Methyl-1-butanol, JIS special grade, >=98.0%, F0001-0367, Z104473558, 3-Methylbutanol, BioReagent, for molecular biology, >=98.5%, 3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC), InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H, 3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard, 3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%, 204-633-5 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | OCCCC)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isopentyl alcohol is one of several isomers of amyl alcohol. It is a by-product of gut microbial fermentation (PMID: 17452087). It can be produced by 3-methylbutanal reductase (EC 1.1.1.265) from 3 methylbutanal. Isopentyl alcohol is the major higher chain alcohol in alcoholic beverages and is present in cider, mead, beer, wine, and spirits to varying degrees, being obtained by the fermentation of starches. Isopentanol has been shown to induce expression of CYP3A and CYP2E1 in human liver (PMID: 7574728). Isopentyl alcohol can also be found in many foods, some of which are chinese cabbage, white cabbage, elliott's blueberry, and pasta. It can be used as a flavouring agent. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 25.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00797 |
| Iupac Name | 3-methylbutan-1-ol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organooxygen compounds |
| Subclass | Primary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHTQWCKDNZKARW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.578 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.113 |
| Synonyms | 1-Butanol, 3-methyl-, 1-Hydroxy-3-methylbutane, 2-Methyl-4-butanol, 3-Methyl-1-butanol, 3-METHYL-1-BUTANOL, REAG, 3-Methyl-butan-(1)-ol, 3-methyl-Butanol, 3-Methylbutan-1-ol, 3-methylbutanoI, 3-Methylbutanol, 3-Metil-butanolo, 6423-06-9 (magnesium salt), Alcool amilico, Alcool isoamylique, Amylowy alkohol, Butan-1-ol, 3-methyl, Butanol, 3-methyl-, FEMA 2057, Fermentation amyl alcohol, Fusel oil, Fuseloel, Fuseloel (german), I-amyl alcohol, Iso-amyl alcohol, Iso-amylalkohol, Iso-amylalkohol(german), Isoamyl alcohol, Isoamyl alcohol (3-methyl butanol), Isoamyl alcohol (natural), Isoamyl alcohol (primary and secondary), Isoamyl alcohol, acs, Isoamyl alcohol, primary, Isoamyl alkohol, Isoamylalcohol, Isoamylol, Isobutyl carbinol, Isobutylcarbinol, Isopentan-1-ol, Isopentanol, Isopentyl alcohol, Isopentyl alcohol (8CI), Isopentyl alcohol, 8CI, Isopentylalkohol, Magnesium bis(3-methylbutan-1-olate), Methyl-3-butan-1-ol, Primary isoamyl alcohol, 1-HYDROXY-3-methylbutane, Isopentyl alcohol, 1-(14)C-labeled, Isopentyl alcohol, barium salt, Isopentyl alcohol, lead (2+) salt, Isopentyl alcohol, magnesium salt, Isopentyl alcohol, potassium salt, Isopentyl alcohol, sodium salt, Isopentyl alcohol, strontium salt, 3-Methyl-butanol, 3-MethylbutanoI, iso-Amyl alcohol, 1- butanol, 3-methyl, 3-methyl-1-butanol, 3-methyl-butan-1-ol, 3-methyl-butanol, 3-methylbutanol, iso-amyl alcohol, isoamyl alcohol, isoamyl alcohol, isoamyl alcohol (=3-methyl-1-butanol), isoamyl alcohol(=3-methyl-1-butanol), isopentanol |
| Substituent Name | Hydrocarbon derivative, Primary alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Isoamyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0888 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0888 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 88.15 |
| 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 | -0.9853299999999999 |
| Inchi | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 |
| Smiles | CC(C)CCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
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FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698748 - 16. Outgoing r'ship
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FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 26. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
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FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 30. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 31. Outgoing r'ship
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FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 34. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
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FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
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FOUND_INto/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
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FOUND_INto/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 62. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 65. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
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FOUND_INto/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
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FOUND_INto/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
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FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
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FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 83. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 84. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818 - 85. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 86. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643826 - 87. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515 - 88. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515 - 89. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 90. Outgoing r'ship
FOUND_INto/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 93. Outgoing r'ship
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FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 95. Outgoing r'ship
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FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 98. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 99. Outgoing r'ship
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FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408 - 109. Outgoing r'ship
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FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809322 - 112. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 113. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 114. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all - 115. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 116. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 117. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 118. Outgoing r'ship
FOUND_INto/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 119. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 120. Outgoing r'ship
FOUND_INto/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 121. Outgoing r'ship
FOUND_INto/from Spilanthes Acmella (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698952 - 122. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 123. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 124. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916 - 125. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269 - 126. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886 - 127. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 128. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 130. Outgoing r'ship
FOUND_INto/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492 - 135. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all - 137. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625