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Isovaleraldehyde

PubChem CID: 11552

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Compound Synonyms 3-Methylbutanal, ISOVALERALDEHYDE, 590-86-3, 3-Methylbutyraldehyde, Isovaleral, Isopentaldehyde, Isoamylaldehyde, Isopentanal, Butanal, 3-methyl-, Isovalerylaldehyde, Isovaleric aldehyde, beta-Methylbutanal, Isoamyl aldehyde, 2-Methylbutanal-4, 3-Methyl-1-butanal, 1-Butanal, 3-methyl-, Butyraldehyde, 3-methyl-, iso-C4H9CHO, Iso-Valeraldehyde, 3-Methylbutylaldehyde, beta-Methylbutyraldehyde, 3-methyl butanal, FEMA No. 2692, Butanal, methyl-, 3-Methyl-Butanal, NSC 404119, 3-Methylbutan-1-al, 3-Methyl butyraldehyde, 3-methyl-Butyraldehyde, Aldehyde isovalerianique, CCRIS 2945, HSDB 628, 3-Methylbutyraldehyde (natural), EINECS 209-691-5, BRN 0773692, .beta.-Methylbutanal, DTXSID1021619, UNII-69931RWI96, CHEBI:16638, AI3-16106, ISOVALERIC-ALDEHYDE, MFCD00007014, 69931RWI96, NSC-404119, CHEMBL18360, DTXCID201619, EC 209-691-5, 4-01-00-03291 (Beilstein Handbook Reference), 26140-47-6, Aldehyde isovalerianique [French], b-Methylbutanal, Methyl butanal, isovaler aldehyde, Isovaleraldehyde, 97%, ISOVALERALDEHYDE [MI], ISOVALERALDEHYDE [HSDB], WLN: VH1Y1&1, 3-METHYL BUTANAL [FCC], Isovaleraldehyde, >=97%, FG, STR03918, Isovaleraldehyde, analytical standard, Tox21_200891, 3-METHYLBUTYRALDEHYDE [FHFI], BBL027631, BDBM50028832, NSC404119, STL146355, AKOS000118930, Isovaleraldehyde, natural, >=95%, FG, NCGC00248867-01, NCGC00258445-01, CAS-590-86-3, FM140577, PD124039, I0192, NS00006828, EN300-18032, C07329, Q409554, F2190-0631, InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H, 209-691-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles O=CCCC)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Occurs in orange, bergamot, lemon, sandalwood, citronella, peppermint, eucalyptus and other oilsand is also in apple, grape, peach cider, vinegar, wines, wheatbreads, scallops and ginger iso-Valeraldehyde is an oxygenated (aldehyde) volatile organic compounds (VOC), normally found in humans, particularly in the gut. iso-Valeraldehyde is a leucine degradation product that has been found in elevated concentrations in some cases of hepatic encephalopathy, however not significantly. Fermentation of carbohydrates in the gut produces ethanoic, propionic, butanoic, pentanoic, and hexanoic acid acids, particularly by Bacteroides, although it is possible that some of the iso-Valeraldehyde is of dietetic origin. iso-Valeraldehyde has been found to be a normal component of the chemical profile of cheddar cheese, spirits (beer, rum, sake, wine). (PMID: 17314143, 18275147, 18175918, 16899660).
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 39.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10938
Iupac Name 3-methylbutanal
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.0
Superclass Organooxygen compounds
Subclass Aldehydes
Gsk 4 400 Rule True
Molecular Formula C5H10O
Prediction Swissadme 0.0
Inchi Key YGHRJJRRZDOVPD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.658
Rotatable Bond Count 2.0
State Liquid
Logd 1.031
Synonyms &beta, -methylbutanal, 1-Butanal, 3-methyl-, 2-Methylbutanal-4, 3-Methyl butyraldehyde, 3-methyl-1-Butanal, 3-methyl-Butanal, 3-methyl-Butyraldehyde, 3-Methylbutan-1-al, 3-Methylbutylaldehyde, 3-Methylbutyraldehyde, Aldehyde isovalerianique, B-methylbutanal, Beta-methylbutanal, Beta-methylbutyraldehyde, Butanal, 3-methyl-, Butanal, methyl-, Butyraldehyde, 3-methyl-, FEMA 2692, iso-C4H9CHO, Isoamyl aldehyde, Isoamylaldehyde, Isopentaldehyde, Isopentanal, Isovaleral, Isovaleraldehyde, ISOVALERALDEHYDE, B.P.91-93<F128><144><F255>, Isovaleraldehyde,tech, Isovaleric aldehyde, Isovalerylaldehyde, Methyl butanal, β-methylbutanal, beta-Methylbutanal, Iso-C4H9CHO, b-Methylbutanal, Β-methylbutanal, 3-Methyl-1-butanal, 3-Methyl-butanal, 3-Methyl-butyraldehyde, 3-Methylbutanal, iso-Valeraldehyde, 3-methyibutanai, 3-methyl butanal (=isovaleraldehyde), 3-methyl!butanal, 3-methyl-butanal, 3-methylbutanal, 3-methylbutanal (= isovaleraldehyde), isovaleraldehyde, isovaleraldehyde (3-methylbutanal)
Substituent Name Alpha-hydrogen aldehyde, Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC=O
Compound Name Isovaleraldehyde
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 -0.8657307999999999
Inchi InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Smiles CC(C)CC=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alpha-hydrogen aldehydes
Np Classifier Superclass Fatty acyls

  • 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 Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698335
  • 3. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 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 Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699689
  • 11. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292
  • 14. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103
  • 15. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103
  • 16. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699852
  • 17. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 25. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 26. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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  • 30. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Citrullus Vulgaris (Plant) Rel Props:Source_db:npass_chem_all
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  • 36. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Cymbopogon Nardus (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084
  • 39. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261
  • 40. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4&lt;223::aid-ffj579&gt;3.0.co;2-b
  • 43. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030304
  • 45. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 51. Outgoing r'ship FOUND_IN to/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 52. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 53. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Helleborus Thibetanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 58. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643338
  • 61. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 62. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 65. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 67. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 70. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 71. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 73. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 75. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 76. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 90. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700650
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  • 92. Outgoing r'ship FOUND_IN to/from Santalum Album (Plant) Rel Props:Reference:ISBN:9788183602525
  • 93. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 94. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 95. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792
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  • 98. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5&lt;329::aid-ffj920&gt;3.0.co;2-o
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  • 100. Outgoing r'ship FOUND_IN to/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3298
  • 101. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 102. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
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  • 110. Outgoing r'ship FOUND_IN to/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 111. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
  • 112. Outgoing r'ship FOUND_IN to/from Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 113. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063
  • 114. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 115. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 116. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 117. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 118. Outgoing r'ship FOUND_IN to/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643447
  • 119. 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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