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gamma-Octalactone

PubChem CID: 7704

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Compound Synonyms GAMMA-OCTALACTONE, 104-50-7, gamma-Octanoic lactone, 5-Butyldihydrofuran-2(3H)-one, 4-Octanolide, 5-butyloxolan-2-one, 2(3H)-Furanone, 5-butyldihydro-, 4-Hydroxyoctanoic acid lactone, Octan-4-olide, Octanolide-1,4, 8-Oxo-5-octanolide, gamma-Octanolactone, 5-Butyldihydro-2(3H)-furanone, 5-Butyltetrahydro-2-furanone, gamma-Butyl-gamma-butyrolactone, .gamma.-Octalactone, Octano-1,4-lactone, 4-Butyl-gamma-butyrolactone, gamma-N-Butyl-gamma-butyrolactone, Octanoic acid, gamma lactone, Gamma Octalactone, 2(3H)-Furanone, dihydro-5-butyl-, FEMA No. 2796, gamma-Octalactone (natural), NSC 24270, 4-Butyl-4-hydroxybutyric acid lactone, g-Octalactone, gamma-octanolide, EINECS 203-208-1, Octanoic acid, 4-hydroxy-, lactone, UHD6M52X0K, (r)-4-octanolide, BRN 0111677, .gamma.-Octanolactone, DTXSID1047609, AI3-35896, gamma-Butylbutyrolactone, .gamma.-Butyl-.gamma.-butyrolactone, MFCD00005402, NSC-24270, NSC-26509, .gamma.-Butylbutyrolactone, 4-Butyl-.gamma.-butyrolactone, GAMMA-OCTALACTONE [FCC], Octanoic acid, .gamma. lactone, DTXCID9027609, Octanoic acid, 4-hydroxy-, .gamma.-lactone, IPBFYZQJXZJBFQ-UHFFFAOYSA-, CHEBI:145738, dihydro-5-butyl-2(3H)-furanone, (RS)-.GAMMA.-OCTALACTONE, 5-Butyl-dihydrofuran-2(3H)-one, .GAMMA.-OCTALACTONE [FHFI], 5-17-09-00073 (Beilstein Handbook Reference), .gamma.-N-Butyl-.gamma.-butyrolactone, 4-Hydroxyoctanoic acid, .gamma.-lactone, WLN: T5OVTJ E4, Octanoic acid, .gamma.-lactone, UNII-UHD6M52X0K, -Octanolactone, .gamma. -0ctalactone, gamma -Octanoic lactone, Octanoic acid, 4-hydroxy-, lactone (6CI), gamma-Octanoic lactone, 97%, SCHEMBL111822, (RS)-GAMMA-OCTALACTONE, 5-Butylhydro-2(3H)-furanone, 5-butyl-tetrahydro-furan-2-one, CHEMBL3559967, FEMA 2796, 5-Butyldihydro-2(3H)-furanone #, NSC24270, NSC26509, Tox21_302569, AC2057, LMFA07040016, gamma-Octalactone, analytical standard, AKOS015904720, CS-W018278, FO03392, gamma-Octalactone, >=97%, FCC, FG, NCGC00256744-01, BS-14348, CAS-104-50-7, gamma-Octalactone, natural, >=97%, FG, Octanoic acid, 4-hydroxy-, gamma-lactone, SY015123, H0232, NS00013082, EN300-253946, Q27291078
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC1
Np Classifier Class Lactones
Deep Smiles CCCCCCCC=O)O5
Heavy Atom Count 10.0
Classyfire Class Lactones
Description Present in apricots, peaches and other fruits. Flavouring ingredient [DFC]. 4-Butyl-gamma-butyrolactone is found in many foods, some of which are peach, bilberry, papaya, and pineapple.
Scaffold Graph Node Level OC1CCCO1
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 120.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-butyloxolan-2-one
Prediction Hob 1.0
Class Lactones
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.6
Superclass Organoheterocyclic compounds
Subclass Gamma butyrolactones
Gsk 4 400 Rule True
Molecular Formula C8H14O2
Scaffold Graph Node Bond Level O=C1CCCO1
Prediction Swissadme 0.0
Inchi Key IPBFYZQJXZJBFQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -2.205
Rotatable Bond Count 3.0
Logd 1.787
Synonyms 4-Butyl-4-hydroxybutyric acid lactone, 4-Butyl-gamma-butyrolactone, 4-Hydroxyoctanoic acid lactone, 4-Octanolide, 5-Butyl-tetrahydro-furan-2-one, 5-Butyldihydro-2(3H)-furanone, 5-Butyldihydrofuran-2(3H)-one, 5-Butylhydro-2(3H)-furanone, 5-Butyltetrahydro-2-furanone, 8-Oxo-5-octanolide, FEMA 2796, gamma-Butyl-gamma-butyrolactone, gamma-N-Butyl-gamma-butyrolactone, gamma-Octalactone, gamma-Octanoic lactone, gamma-Octanolactone, Octan-4-olide, Octano-1,4-lactone, Octanoic acid, gamma lactone, Octanolide-1,4, 5-Butyloxolan-2-one, 8-oxo-5-Octanolide, Dihydro-5-butyl-2(3H)-furanone, gamma-Butylbutyrolactone, g-Butyl-g-butyrolactone, Γ-butyl-γ-butyrolactone, g-Butylbutyrolactone, Γ-butylbutyrolactone, g-N-Butyl-g-butyrolactone, Γ-N-butyl-γ-butyrolactone, g-Octanoic lactone, Γ-octanoic lactone, 4-Butyl-g-butyrolactone, 4-Butyl-γ-butyrolactone, 5-butylhydro-2(3H)-Furanone, 5-butyltetrahydro-2-Furanone, g-Octanolide, Γ-octanolide, (R)-4-Octanolide, gamma octalactone, gamma-octalactone, octalactone,gamma, yoctalactone, γ-octalactone
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name gamma-Octalactone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 142.099
Formal Charge 0.0
Monoisotopic Mass 142.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 142.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.5568275999999996
Inchi InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Smiles CCCCC1CCC(=O)O1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Gamma butyrolactones
Np Classifier Superclass Fatty esters

  • 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 Alangium Chinense (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ananas Comosas (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
  • 8. Outgoing r'ship FOUND_IN to/from Bischofia Trifoliata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Bromelia Ananas (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Bupleurum Aureum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Bupleurum Chaishoui (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Reference:
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  • 15. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticescens (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticosum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Bupleurum Hamiltonii (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Bupleurum Longicaule (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Bupleurum Longiradiatum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Bupleurum Marginatum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Bupleurum Polyclonum (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Bupleurum Rockii (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Bupleurum Rotundifolium (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Bupleurum Sibiricum (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Bupleurum Smithii (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cadaba Trifoliata (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Clinopodium Chinense (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Convolvulus Erinaceus (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Derris Trifoliata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 41. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 42. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812
  • 48. Outgoing r'ship FOUND_IN to/from Menyanthes Trifoliata (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 51. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Prunus Ceylanica (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Prunus Cornuta (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Prunus Davidiana (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Prunus Jacquemontii (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 71. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Prunus Puddum (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Prunus Puddun (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Prunus Serotina (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Prunus Venosa (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Prunus Verecunda (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Prunus Virginiana (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Ptelea Trifoliata (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 90. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Vaccinium Ashei (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Vaccinium Bracteatum (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Vaccinium Leschenaultii (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 97. Outgoing r'ship FOUND_IN to/from Vaccinium Oxycoccos (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 101. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Walsura Trifoliata (Plant) Rel Props:Reference:
  • 103. 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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