Valeraldehyde
PubChem CID: 8063
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| Compound Synonyms | Valeraldehyde, PENTANAL, 110-62-3, n-Pentanal, n-Valeraldehyde, Valeric aldehyde, Valeral, Valeryl aldehyde, Amylaldehyde, Amyl aldehyde, Butyl formal, Valeric acid aldehyde, Valerylaldehyde, n-Valeric aldehyde, Valerianic aldehyde, Pentyl aldehyde, 1-pentanal, FEMA No. 3098, FEMA Number 3098, n-Valeraldehyde (natural), NSC 35404, CCRIS 3220, HSDB 851, pentan-1-al, EINECS 203-784-4, MFCD00007026, BRN 1616304, DTXSID7021653, UNII-B975S3014W, CHEBI:84069, AI3-16105, n-C4H9CHO, NSC-35404, B975S3014W, CHEMBL18602, DTXCID001653, EC 203-784-4, 4-01-00-03268 (Beilstein Handbook Reference), Valeraldehyde(Pentanal), Pentanaldehyde, UN2058, pentylaldehyde, pentan-1-one, Aldehydes, C5, n-BuCHO, Valeraldehyde, 97%, N-BUTYL FORMAL, N-Valeraldehyde, 8CI, pentanal (valeraldehyde), PENTANAL [HSDB], Valeraldehyde [UN2058] [Flammable liquid], VALERALDEHYDE [FCC], WLN: VH4, N-VALERALDEHYDE [MI], Valeraldehyde, glass-distilled, Valeraldehyde, >=97%, FG, N-VALERALDEHYDE [FHFI], FEMA 3098, MSK1917, Valeraldehyde, analytical standard, NSC35404, STR03921, Tox21_300061, BBL027632, BDBM50028837, LMFA06000251, STL194259, AKOS000119170, 1ST1917, DB01919, UN 2058, NCGC00091722-01, NCGC00091722-02, NCGC00253979-01, CAS-110-62-3, FV176693, PNO, NS00006977, V0001, EN300-19158, Valeraldehyde [UN2058] [Flammable liquid], Q420652, F2190-0583, Z104472992, InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H, 203-784-4 |
|---|---|
| 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 | CCCCC=O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Found in olive oil and several essential oilsand is also present in Bantu beer, plum brandy, cardamom, coriander leaf, rice, Bourbon vanilla, clary sage, cooked shrimps, scallops, apple, banana, sweet cherry, blackcurrant and other foods. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 32.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17612, P10938, P16473, Q16236 |
| Iupac Name | pentanal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT210 |
| Xlogp | 1.1 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGBOYTHUEUWSSQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.68 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 1.007 |
| Synonyms | 1-pentanal, Amyl aldehyde, Amylaldehyde, Butyl formal, FEMA 3098, n-C4H9CHO, N-pentanal, N-valeraldehyde, n-Valeraldehyde, 8CI, N-valeric aldehyde, pentan-1-al, Pentanal (valeraldehyde), Pentyl aldehyde, PNO, Valeral, Valeraldehyde, Valeraldehyde [UN2058] [Flammable liquid], Valerianic aldehyde, Valeric acid aldehyde, Valeric aldehyde, Valeryl aldehyde, Valerylaldehyde, N-Pentanal, N-Valeraldehyde, 1-Pentanal, N-C4H9CHO, N-Valeraldehyde, 8ci, N-Valeric aldehyde, Pentan-1-al, Pentanal, Pentylaldehyde, n-pentanal, pentanal, valeraldeh yde, valeraldehyde |
| Substituent Name | Alpha-hydrogen aldehyde, Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | Valeraldehyde |
| 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 | -0.8627308 |
| Inchi | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 |
| Smiles | CCCCC=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_INto/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15030224 - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4 - 5. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Bragantia Wallichii (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15517528 - 16. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089 - 17. Outgoing r'ship
FOUND_INto/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700935 - 18. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 19. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 20. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 22. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 24. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042138 - 25. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698382 - 26. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 27. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965 - 32. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994 - 33. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 34. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 35. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 36. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267 - 37. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22888528 - 41. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
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FOUND_INto/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
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FOUND_INto/from Euphorbia Lunulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Frullania Tamarisci (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
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FOUND_INto/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 53. Outgoing r'ship
FOUND_INto/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 55. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1168321 - 65. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 66. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11075372 - 70. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 73. Outgoing r'ship
FOUND_INto/from Medicago Polymorpha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643593 - 74. Outgoing r'ship
FOUND_INto/from Melaleuca Leucadendra (Plant) Rel Props:Reference:ISBN:9780387706375 - 75. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 76. Outgoing r'ship
FOUND_INto/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172362461 - 78. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 79. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 80. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108 - 81. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all - 82. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 83. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 84. Outgoing r'ship
FOUND_INto/from Quercus Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408 - 86. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 87. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081 - 88. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 89. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 93. Outgoing r'ship
FOUND_INto/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 94. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
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FOUND_INto/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 97. Outgoing r'ship
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FOUND_INto/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3298 - 99. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 100. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172361150 - 101. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 102. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010204 - 103. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376 - 104. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 105. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 106. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101 - 107. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 108. Outgoing r'ship
FOUND_INto/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 109. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 110. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625