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Isoamyl butyrate

PubChem CID: 7795

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Compound Synonyms Isoamyl butyrate, Isopentyl butyrate, 106-27-4, 3-Methylbutyl butanoate, Isoamyl butanoate, ISOPENTYL BUTANOATE, 3-Methylbutyl butyrate, Butanoic acid, 3-methylbutyl ester, Butyric acid, isopentyl ester, Isoamyl-n-butyrate, Isopentyl alcohol, butyrate, Isoamyl butylate, Butyric acid isoamylester, FEMA No. 2060, Isoamyl butyrate (natural), Isopentyl-n-butyrate, 3-Methyl-1-butyl butanoate, CCRIS 6556, butanoic acid 3-methylbutyl ester, NSC 6548, EINECS 203-380-8, UNII-505AFM77VU, iso-Amyl n-butyrate, BRN 1702557, 505AFM77VU, DTXSID3042059, CHEBI:87422, AI3-06126, NSC-6548, 3-Methylbutyl n-butyrate, butyric acid isopentyl ester, WE(4:0(3Me)/4:0), ISOAMYL BUTYRATE [MI], ISOAMYL BUTYRATE [FCC], ISOAMYL BUTYRATE [FHFI], DTXCID1022059, Isoamyl n-Butyrate, Butyric Acid Isoamyl Ester, isoamylbutyrate, Isoamyl butyric acid, MFCD00044888, SCHEMBL112594, CHEMBL3187370, NSC6548, Tox21_300384, Isoamyl butyrate, analytical standard, LMFA07010574, AKOS015907968, CS-W016198, HY-W015482, Isoamyl butyrate, >=98%, FCC, FG, NCGC00248015-01, NCGC00254545-01, CAS-106-27-4, LS-13707, DB-254948, B0760, NS00012653, E75851, Isoamyl butyrate, natural, >=98%, FCC, FG, A801410, Q49081089
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)OCCCC)C
Heavy Atom Count 11.0
Classyfire Class Fatty acyls
Description Present in fruit aromas, e.g. apricot, melon, mango etcand is) also present in wines, eucalyptus oil and coconut oil. It is used in fruit flavours. Isoamyl butyrate is found in many foods, some of which are fats and oils, fruits, apple, and roman camomile.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 108.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methylbutyl butanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.6
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C9H18O2
Prediction Swissadme 1.0
Inchi Key PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -3.055
Rotatable Bond Count 6.0
State Liquid
Logd 3.335
Synonyms 3-Methyl-1-butyl butanoate, 3-methylbutyl butanoate, 3-Methylbutyl butyrate, Butanoic acid, 3-methylbutyl ester, Butyric acid isoamylester, Butyric acid, isopentyl ester, Isoamyl butanoate, Isoamyl butylate, Isoamyl butyrate, Isoamyl-n-butyrate, Isopentyl alcohol, butyrate, Isopentyl butanoate, Isopentyl butyrate, Isopentyl-n-butyrate, Butyric acid isopentyl ester, Butyrate isopentyl ester, Isoamyl butanoic acid, Isopentyl butanoic acid, Isopentyl butyric acid, Isoamyl butyric acid, 3-Methylbutyl butanoate, Isoamyl-N-butyrate, Isopentyl-N-butyrate, 3-Methylbutyl butyric acid, 3-methylbutyl butanoate, isoamyl butyrate, lsoamyl butyrate
Substituent Name Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Isoamyl butyrate
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 -2.0819942
Inchi InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
Smiles CCCC(=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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593
  • 2. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 5. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 8. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 9. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699150
  • 11. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781
  • 13. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997
  • 14. Outgoing r'ship FOUND_IN to/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071
  • 15. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406
  • 16. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419
  • 18. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 19. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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