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Isobutyl valerate

PubChem CID: 66356

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Compound Synonyms Isobutyl valerate, 10588-10-0, Isobutyl pentanoate, Pentanoic acid, 2-methylpropyl ester, 2-methylpropyl pentanoate, Valeric acid, isobutyl ester, Isobutyl valerinate, Isobutyl n-valerate, 2-Methylpropyl valerate, Iso-butyl-valerate, UNII-9N1Y3169HV, 2-Methyl-1-propyl n-valerate, 9N1Y3169HV, EINECS 234-191-9, AI3-24390, DTXSID1065134, 2-METHYL-1-PROPYL PENTANOATE, iso-Butyl Valerate, Isobutylvalerat, Isobutyl valeric acid, pentanoic acid isobutyl ester, 2-Methylpropyl pentanoic acid, SCHEMBL127789, DTXCID2032978, CHEBI:217190, AKOS006242918, AS-56920, DB-319673, NS00021477, D95777, Q27272766, 234-191-9
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 CCCCC=O)OCCC)C
Heavy Atom Count 11.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 108.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methylpropyl pentanoate
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C9H18O2
Inchi Key ADNADZOSMJDVIS-UHFFFAOYSA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms isobutyl valerate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Isobutyl valerate
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
Lipinski Rule Of 5 True
Inchi InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
Smiles CCCCC(=O)OCC(C)C
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
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.2008.10643593
  • 2. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 3. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Albens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 5. Outgoing r'ship FOUND_IN to/from Eucalyptus Astringens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 6. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Dealbata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 8. Outgoing r'ship FOUND_IN to/from Eucalyptus Exserta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Moluccana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 12. Outgoing r'ship FOUND_IN to/from Eucalyptus Polyanthemos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 13. Outgoing r'ship FOUND_IN to/from Eucalyptus Saligna (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698059
  • 16. Outgoing r'ship FOUND_IN to/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699182
  • 17. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699524
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