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Isobutyl isobutyrate

PubChem CID: 7351

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Compound Synonyms Isobutyl isobutyrate, 97-85-8, 2-Methylpropyl 2-methylpropanoate, Isobutyl isobutanoate, Isobutyl 2-methylpropanoate, 2-Methylpropyl 2-methylpropionate, Propanoic acid, 2-methyl-, 2-methylpropyl ester, 2-METHYLPROPYL ISOBUTYRATE, Isobutyric acid, isobutyl ester, FEMA Number 2189, Isobutylester kyseliny isomaselne, FEMA No. 2189, HSDB 5311, NSC 6538, EINECS 202-612-5, UN2528, 2-Methyl-1-propyl 2-methylpropanoate, UNII-Y495J99R5D, BRN 1701355, DTXSID6026612, iso-butyl iso-butyrate, AI3-06122, NSC-6538, Isobutyl ester of 2-methylpropanoic acid, WE(3:0(2Me)/3:0(2Me)), DTXCID906612, FEMA 2189, ISOBUTYL ISOBUTYRATE [MI], Y495J99R5D, ISOBUTYL ISOBUTYRATE [FHFI], 4-02-00-00847 (Beilstein Handbook Reference), ISOBUTYL ISOBUTYRATE [USP-RS], UN 2528, 2-METHYLPROPYL ISOBUTYRATE [HSDB], 2-METHYLPROPIONIC ACID ISOBUTYL ESTER, ISOBUTYL ISOBUTYRATE (USP-RS), Isobutylisobutyrate, Isobutyl isobutyrate (natural), ISOBUTYL ISOBUTYRATE, (FLAMMABLE LIQUID), ISOBUTYL ISOBUTYRATE, [FLAMMABLE LIQUID], Isobutylester kyseliny isomaselne [Czech], MFCD00008916, Isobutyl isobutyric acid, 2Methylpropyl isobutyrate, 2-Methylpropanoic acid 2-methylpropyl ester, Isobutyl 2methylpropanoate, SCHEMBL41548, Isobutyl isobutyrate [UN2528] [Flammable liquid], Isobutyric Acid Isobutyl Ester, 2Methylpropyl 2methylpropanoate, 2Methylpropyl 2methylpropionate, Isobutyl isobutyrate, >=97%, Isobutyl isobutyrate, >=98%, 2Methyl1propyl 2methylpropanoate, CHEMBL3188433, NSC6538, CHEBI:179934, Tox21_201573, LMFA07010566, 2-Methylpropyl 2-methylpropionic acid, AKOS015837515, Isobutyl isobutyrate, natural, >=97%, CAS-97-85-8, NCGC00249072-01, NCGC00259122-01, WLN: 1Y1 & VO1Y1 & 1, I0316, NS00009910, Propanoic acid, 2methyl, 2methylpropyl ester, Isobutyl isobutyrate [UN2528] [Flammable liquid], Q26841351, Isobutyl isobutyrate, United States Pharmacopeia (USP) Reference Standard, 202-612-5
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 CCCOC=O)CC)C)))))C
Heavy Atom Count 10.0
Classyfire Class Carboxylic acids and derivatives
Description Present in apricot, banana, melon, strawberry and other fruitsand is) also present in olive, myrtle berry or leaf, hop oil and white wines. Flavouring agent. Isobutyl isobutyrate is found in many foods, some of which are roman camomile, fruits, alcoholic beverages, and sweet bay.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 106.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methylpropyl 2-methylpropanoate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 2.5
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C8H16O2
Prediction Swissadme 0.0
Inchi Key RXGUIWHIADMCFC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -2.019
Rotatable Bond Count 4.0
State Liquid
Logd 2.514
Synonyms 2-Methyl-1-propyl 2-methylpropanoate, 2-Methylpropyl 2-methylpropanoate, 2-Methylpropyl 2-methylpropionate, 2-Methylpropyl isobutyrate, FEMA 2189, Isobutyl 2-methylpropanoate, Isobutyl ester of 2-methylpropanoic acid, Isobutyl isobutanoate, Isobutyl isobutyrate, Isobutyl isobutyrate [UN2528] [Flammable liquid], Isobutylester kyseliny isomaselne, Isobutyric acid, isobutyl ester, Propanoic acid, 2-methyl-, 2-methylpropyl ester, Isobutyl isobutyric acid, Isobutyl ester OF 2-methylpropanoic acid, 2-Methylpropyl 2-methylpropionic acid, iso-butyl iso-butyrate, isobutyl isobutanoate, isobutyl isobutyrate
Substituent Name Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Isobutyl isobutyrate
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 -2.0388268
Inchi InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
Smiles CC(C)COC(=O)C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 10. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712233
  • 13. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383
  • 14. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 16. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 17. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1538818
  • 19. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712194
  • 21. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 22. Outgoing r'ship FOUND_IN to/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087
  • 23. Outgoing r'ship FOUND_IN to/from Eucalyptus Macarthurii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 24. Outgoing r'ship FOUND_IN to/from Eucalyptus Smithii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 25. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 26. Outgoing r'ship FOUND_IN to/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087
  • 27. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 31. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 34. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232
  • 36. Outgoing r'ship FOUND_IN to/from Luma Chequen (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1565
  • 37. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.828323
  • 39. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1200
  • 40. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 42. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Reference:ISBN:9788185042145
  • 43. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 46. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252
  • 48. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3393
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