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Isoamyl hexanoate

PubChem CID: 16617

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Compound Synonyms Isopentyl hexanoate, ISOAMYL HEXANOATE, 2198-61-0, Isoamyl caproate, 3-Methylbutyl hexanoate, Hexanoic acid, 3-methylbutyl ester, Isopentyl caproate, Isopentyl-n-hexanoate, Hexanoic acid, isopentyl ester, Isopentyl alcohol, hexanoate, FEMA No. 2075, Isoamyl hexanoate (natural), iso-Amyl n-hexanoate, 3-methylbutyl caproate, 694171CHWH, EINECS 218-600-8, Caproic acid isopentyl ester, BRN 1760611, n-Caproic acid isoamyl ester, AI3-00573, ISOAMYL HEXANOATE [FCC], DTXSID7062245, ISOAMYL HEXANOATE [FHFI], CHEBI:87542, Hexanoic Acid Isoamyl Ester, 3-02-00-00727 (Beilstein Handbook Reference), Hexanoic Acid Isopentyl Ester, Iso Amyl Caproate, MFCD00027280, starbld0009576, Fema2075, SCHEMBL873505, UNII-694171CHWH, CHEMBL4647691, DTXCID2036582, FEMA 2075, CAA19861, LMFA07010760, AKOS015903311, LS-14023, CS-0328309, H0109, I0899, NS00012659, D90799, Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate), Q27159714, Hexanoic Acid Isopentyl Ester (contains 2-Methylbutyl Hexanoate), 218-600-8, 289-392-4
Ghose Rule True
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 CCCCCC=O)OCCCC)C
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description 3-Methylbutyl hexanoate is used in fruit flavours and in fragrances. It is found in fruits, cheeses and alcoholic beverages.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 130.0
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 3-methylbutyl hexanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C11H22O2
Prediction Swissadme 1.0
Inchi Key XVSZRAWFCDHCBP-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -4.137
Rotatable Bond Count 8.0
Logd 4.043
Synonyms 3-Methylbutyl hexanoate, Caproic acid isopentyl ester, FEMA 2075, Hexanoic acid, 3-methylbutyl ester, Hexanoic acid, isopentyl ester, Iso-amyl n-hexanoate, Isoamyl caproate, Isoamyl hexanoate, Isopentyl alcohol, hexanoate, Isopentyl caproate, Isopentyl hexanoate, Isopentyl-n-hexanoate, 3-Methylbutyl caproate, 3-Methylbutyl caproic acid, Isoamyl caproic acid, Isoamyl hexanoic acid, Isopentyl caproic acid, Isopentyl hexanoic acid, 3-Methylbutyl hexanoic acid, iso-Amyl N-hexanoate, Isopentyl-N-hexanoate, 3-methylbutyl hexanoate, iso-pentyl hexanoate, isoamyl caproate, isoamyl hexanoate, isopentyl hexanoate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Isoamyl hexanoate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 186.162
Formal Charge 0.0
Monoisotopic Mass 186.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 186.29
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 -2.766529
Inchi InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
Smiles CCCCCC(=O)OCCC(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 Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814
  • 2. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913
  • 3. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 4. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499
  • 5. Outgoing r'ship FOUND_IN to/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1429327
  • 6. Outgoing r'ship FOUND_IN to/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499
  • 7. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 8. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699833
  • 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 Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071
  • 12. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878
  • 13. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700114
  • 14. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 15. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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