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Isobutyl isovalerate

PubChem CID: 11514

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Compound Synonyms ISOBUTYL ISOVALERATE, 589-59-3, 2-Methylpropyl 3-methylbutanoate, Butanoic acid, 3-methyl-, 2-methylpropyl ester, Isovaleric acid, isobutyl ester, 2-Methylpropyl 3-methylbutyrate, Isobutylisovalerate, 2-Methylpropyl isovalerate, Isobutyl isopentanoate, Isobutyl 3-methylpropanoate, Isobutyl isovalerate (natural), Isovaleric Acid Isobutyl Ester, FEMA No. 3369, Isobutyl 3-methylbutanoate, NSC 6993, 2-methylpropyl-3-methylbutyrate, EINECS 209-653-8, UNII-6VCJ0UB168, BRN 1702649, 6VCJ0UB168, AI3-33586, NSC-6993, MFCD00048349, DTXSID5060431, FEMA 3369, ISOBUTYL ISOVALERATE [MI], 2-METHYL PROPYL 3-METHYL BUTYRATE, 2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI], 2-METHYL PROPYL 3-METHYL BUTYRATE [FCC], 3-Methylbutanoic acid 2-methylpropyl ester, Butyl isovalerate, natural, Isobutyl 3-methyl butyrate, SCHEMBL128660, DTXCID6042494, CHEBI:89086, NSC6993, WLN: 1Y1&1VO1Y1&1, 2-Methylpropyl 3-methylbutanoic acid, LMFA07010727, AKOS024437963, Isobutyl isovalerate, >=98.0% (GC), LS-13709, DB-053295, CS-0199173, I0197, NS00012680, E79207, Isobutyl isovalerate, natural (US), >=99%, FG, Q27161264, 209-653-8
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 CCCOC=O)CCC)C))))))C
Heavy Atom Count 11.0
Classyfire Class Fatty acyls
Description Present in many plants. Flavouring ingredient. 2-Methylpropyl 3-methylbutanoate is found in roman camomile, fig, and pepper (spice).
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 117.0
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 3-methylbutanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C9H18O2
Prediction Swissadme 1.0
Inchi Key KEBDNKNVCHQIJU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -2.889
Rotatable Bond Count 5.0
Logd 3.696
Synonyms 2-Methylpropyl 3-methylbutanoate, 2-Methylpropyl 3-methylbutyrate, 2-Methylpropyl isovalerate, 2-methylpropyl-3-methylbutyrate, Butanoic acid, 3-methyl-, 2-methylpropyl ester, FEMA 3369, Isobutyl 3-methylbutanoate, Isobutyl 3-methylpropanoate, Isobutyl isopentanoate, Isobutyl isovalerate, Isobutylisovalerate, Isovaleric acid, isobutyl ester, 2-Methylpropyl 3-methylbutanoic acid, 2-Methylpropyl-3-methylbutyrate, (syn_ isobutyl isovalerate), 2-methylpropyl 3-methylbutanoate, isobutyl isovalerate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Isobutyl isovalerate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 158.131
Formal Charge 0.0
Monoisotopic Mass 158.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 158.24
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 -2.1983942
Inchi InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
Smiles CC(C)CC(=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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1085813
  • 2. Outgoing r'ship FOUND_IN to/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383
  • 4. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corymbia Calophylla (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199611)11:6<339::aid-ffj595>3.0.co;2-x
  • 6. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Baueriana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 8. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199605)11:3<145::aid-ffj565>3.0.co;2-o
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Crebra (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199605)11:3<145::aid-ffj565>3.0.co;2-o
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Leucoxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605
  • 12. Outgoing r'ship FOUND_IN to/from Eucalyptus Melanophloia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605
  • 13. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Moluccana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 16. Outgoing r'ship FOUND_IN to/from Eucalyptus Staigeriana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  • 17. Outgoing r'ship FOUND_IN to/from Eucalyptus Viridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605
  • 18. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686
  • 23. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1107512
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