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Isobutyl butyrate

PubChem CID: 10885

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Compound Synonyms Isobutyl butyrate, 539-90-2, 2-Methylpropyl butanoate, Isobutyl butanoate, Isobutyl n-butyrate, Butanoic acid, 2-methylpropyl ester, 2-Methylpropyl butyrate, Isobutyl-n-butyrate, BUTYRIC ACID, ISOBUTYL ESTER, Butanoic acid, isobutyl ester, n-Butyric acid isobutyl ester, 2-Methyl-1-propyl butyrate, Isobutyl butyrate (natural), FEMA No. 2187, Butyric Acid Isobutyl Ester, EINECS 208-729-8, UNII-827NDQ0P0W, NSC 406938, BRN 1747322, 827NDQ0P0W, iso-Butyl n-butyrate, AI3-11267, NSC-406938, ISOBUTYL BUTYRATE [FCC], Isobutyl ester of butanoic acid, DTXSID8047557, CHEBI:87683, FEMA 2187, ISOBUTYL N-BUTYRATE [MI], Butanoic acid, methyl propyl ester, isobutylbutyrate, Isobutylbutyrat, MFCD00027134, Isobutyl butanoic acid, Isobutyl N-butyric acid, Butyrate, isobutyl ester, Butanoate, isobutyl ester, 2-Methylpropyl butyric acid, 2-Methylpropyl butanoic acid, SCHEMBL126524, Butanoate, methyl propyl ester, Butanoate, 2-methylpropyl ester, 2-Methyl-1-propyl butyric acid, CHEMBL4648429, DTXCID6027557, WLN: 3VO1Y1&1, butyric acid 2-methyl-propyl ester, LMFA07010728, NSC406938, STL280532, Isobutyl butyrate, analytical standard, AKOS015965026, Isobutyl butyrate, >=98%, FCC, FG, LS-13512, B0761, NS00012674, F87459, Isobutyl butyrate, natural, >=98%, FCC, FG, Q26840842, 208-729-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCC=O)OCCC)C
Heavy Atom Count 10.0
Classyfire Class Fatty acyls
Description Found in bananas. It is used in food flavouring.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 97.4
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762
Iupac Name 2-methylpropyl butanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C8H16O2
Prediction Swissadme 0.0
Inchi Key RGFNRWTWDWVHDD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -2.392
Rotatable Bond Count 5.0
Logd 3.006
Synonyms 2-Methyl-1-propyl butyrate, 2-Methylpropyl butanoate, 2-Methylpropyl butyrate, Butanoic acid, 2-methylpropyl ester, Butanoic acid, isobutyl ester, Butanoic acid, methyl propyl ester, Butyric acid, isobutyl ester, FEMA 2187, Isobutyl butanoate, Isobutyl butyrate, Isobutyl ester of butanoic acid, Isobutyl n-butyrate, Isobutyl-n-butyrate, N-butyric acid isobutyl ester, Isobutyl N-butyrate, 2-Methyl-1-propyl butyric acid, 2-Methylpropyl butyric acid, Butanoate, 2-methylpropyl ester, Butanoate, isobutyl ester, Butanoate, methyl propyl ester, Butyrate, isobutyl ester, Isobutyl butanoic acid, Isobutyl N-butyric acid, 2-Methylpropyl butanoic acid, Isobutyl ester OF butanoic acid, Isobutyl-N-butyrate, N-Butyric acid isobutyl ester, 2-methylpropyl-butyrate, isobutyl butyrate
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name Isobutyl butyrate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 144.115
Formal Charge 0.0
Monoisotopic Mass 144.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 144.21
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 -1.8342267999999997
Inchi InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
Smiles CCCC(=O)OCC(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Breynia Rhamnoides (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165
  • 5. Outgoing r'ship FOUND_IN to/from Hippophae Fructus (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Hippophae Salicifolia (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Hippophae Tibetana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 11. Outgoing r'ship FOUND_IN to/from Phyllanthus Rhamnoides (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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