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1-Pentanol

PubChem CID: 6276

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Compound Synonyms 1-Pentanol, Pentan-1-ol, 71-41-0, Amyl alcohol, Pentanol, N-Amyl alcohol, n-Pentanol, Pentyl alcohol, Butylcarbinol, N-PENTYL ALCOHOL, Pentasol, 1-Pentyl alcohol, Amylol, n-Butylcarbinol, Pentanol-1, Alcool amylique, Butyl carbinol, n-Amylalkohol, n-Pentan-1-ol, Amylalkohol, Primary amyl alcohol, Pentanol (VAN), Amyl alcohol, normal, Petan-1-ol, 30899-19-5, Pentylalkohol, pentyl-alcohol, n-Amylalkohol [Czech], n-pentyl-alcohol, Amyl alcohol (natural), FEMA Number 2056, Alcool amylique [French], Amyl alcohol, n-, UN1105, FEMA No. 2056, Pentalcohol, HSDB 111, amyl-alcohol, Valeric alcohol, NSC 5707, EINECS 200-752-1, MFCD00002977, UNII-M9L931X26Y, BRN 1730975, DTXSID6021741, CHEBI:44884, AI3-01293, Primary-N-amyl alcohol, NSC-5707, n-Pentyl--d9 Alcohol, 1-PENTANOL [MI], n-C5H11OH, AMYL ALCOHOL [FHFI], Pentanols [UN1105] [Flammable liquid], 1-PENTANOL [USP-RS], DTXCID101741, N-PENTYL ALCOHOL [HSDB], EC 200-752-1, M9L931X26Y, 4-01-00-01640 (Beilstein Handbook Reference), N-amylalkohol (czech), Alcool amylique (french), n-butyl carbinol, 1-PENTANOL (USP-RS), Pentanols, 1-PENTANOL (AMYL ALCOHOL), 1-PENTANOL {AMYL ALCOHOL}, 148587-12-6, Pentan-1-ol, 1-Pentanol, Pentanol, n-Pentanol, amylalcohol, pentylalcohol, nAmylalkohol, nButylcarbinol, n-pentylalcohol, nPentyl alcohol, l-pentanol, NAmyl alcohol, nPentan1ol, 1Pentyl alcohol, Pentanol1, Petan1ol, 1-amyl alcohol, C5 alcohol, Amyl alcohol normal, Amyl alcohol,primary, WLN: Q5, MLS002415674, CHEMBL14568, 1-AMYL ALCOHOL [FCC], Amyl alcohol, >=99%, FG, 1-Pentanol, analytical standard, N-AMYL ALCOHOL, PRIMARY, BDBM22603, NSC5707, CHEBI:143597, 1-Pentanol, p.a., 98.0%, HMS3039G16, HY-B1499, IGA77885, Tox21_201107, 1-Pentanol, ACS reagent, >=99%, LMFA05000112, STL282712, AKOS009031407, 1-Pentanol, ReagentPlus(R), >=99%, CAS-71-41-0, NCGC00091726-01, NCGC00091726-02, NCGC00258659-01, PE9, SMR001370872, 1-Pentanol, SAJ first grade, >=97.0%, 1-Pentanol, SAJ special grade, >=99.0%, NS00002210, P0055, EN300-19332, Q151733, F0001-1831, 1-Pentanol, puriss. p.a., ACS reagent, >=99.0% (GC), 1-Pentanol, United States Pharmacopeia (USP) Reference Standard, 1-Pentanol, Pharmaceutical Secondary Standard, Certified Reference Material, 250-378-8
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 CCCCCO
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Widely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient 1-Pentanol, (or n-pentanol, pentan-1-ol), is an alcohol with five carbon atoms and the molecular formula C5H12O. 1-Pentanol is a colorless liquid with an unpleasant aroma. There are 7 other structural isomers of pentanol (see amyl alcohol). The ester formed from butanoic acid and 1-pentanol, pentyl butyrate, smells like apricot. The ester formed from acetic acid and 1-pentanol, amyl acetate (pentyl acetate), smells like banana. 1-Pentanol is found in many foods, some of which are potato, pineapple, rosemary, and blackcurrant.
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 19.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id Q15166, P27169, Q15165, P11117, O00204, P23141, O00748, P14550, P08236, Q9BTY2, O95237, Q14994, Q96K12, Q6E213, Q9BZG2, Q6NT32, Q8TE99, Q9HCJ6, Q53FA7, Q99536
Uniprot Id Q15166, P27169, Q15165, P09923, P11117, P05186, P13686, P10696, P30837, O00204, P23141, O00748, Q00796, P14550, P08319, P00325, P07327, P28332, P08236, Q9BTY2, Q9BV79, O95237, Q14994, Q8N4Q0, Q8IWW8, Q96K12, Q6E213, Q9UEF7, Q9BZG2, Q6NT32, Q8TE99, Q9HCJ6, Q53FA7, Q99536, Q8WWV3, n.a., Q16637, P10275
Iupac Name pentan-1-ol
Prediction Hob 1.0
Class Alcohols and polyols
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT93
Xlogp 1.6
Superclass Organooxygen compounds
Subclass Primary alcohols
Gsk 4 400 Rule True
Molecular Formula C5H12O
Prediction Swissadme 0.0
Inchi Key AMQJEAYHLZJPGS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -0.75
Rotatable Bond Count 3.0
State Liquid
Logd 1.097
Synonyms 1-Pentol, 1-Pentyl alcohol, Alcool amylique, Amyl alcohol, Amyl alcohol (natural), Amyl alcohol normal, Amyl alcohol, normal, Amylalkohol, Amylol, Butyl carbinol, Butylcarbinol, C5 Alcohol, FEMA 2056, n-Amyl alcohol, N-amylalkohol, N-butylcarbinol, N-C5H11OH, n-Pentan-1-ol, N-pentanol, N-pentyl alcohol, N-pentyl-alcohol, Pentan-1-ol, Pentanol, Pentanol-1, Pentanols, Pentasol, Pentyl alcohol, Pentyl-alcohol, Pentylalkohol, Petan-1-ol, Primary amyl alcohol, Primary-n-amyl alcohol, N-Amyl alcohol, N-Amylalkohol, N-Butylcarbinol, N-Pentan-1-ol, N-Pentyl alcohol, N-Pentanol, N-Pentanol, 1-(13)C-labeled CPD, N-Pentanol, aluminum salt, N-Pentanol, barium salt, N-Pentanol, calcium salt, N-Pentanol, magnesium salt, N-Pentanol, potassium salt, N-Pentanol, sodium salt, N-Pentanol, titanium (4+) salt, N-Pentyl-alcohol, Primary-N-amyl alcohol, 1-Pentanol, 1-pentanol, amyl alcohol, amyl-alcohol, n-amylalcohol, pentan-1-ol
Substituent Name Hydrocarbon derivative, Primary alcohol, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CO
Compound Name 1-Pentanol
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 -1.13983
Inchi InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Smiles CCCCCO
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

  • 1. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 18. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 21. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455
  • 23. Outgoing r'ship FOUND_IN to/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3239
  • 26. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 27. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 28. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676
  • 29. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. 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
  • 33. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609
  • 34. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150
  • 35. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 37. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Reference:ISBN:9788172360818
  • 38. Outgoing r'ship FOUND_IN to/from Lagerstroemia Speciosa (Plant) Rel Props:Reference:ISBN:9788172360818
  • 39. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11075372
  • 41. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788171360536
  • 46. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063
  • 48. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997
  • 49. Outgoing r'ship FOUND_IN to/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 52. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788190648912
  • 53. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108
  • 56. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 57. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699650
  • 59. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 60. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 61. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 62. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 63. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 64. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 65. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 66. Outgoing r'ship FOUND_IN to/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 67. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608
  • 69. Outgoing r'ship FOUND_IN to/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3298
  • 70. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 71. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 73. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 75. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 76. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 77. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 78. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700075
  • 79. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
  • 80. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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