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Butanoic acid, 3-methyl-, pentyl ester

PubChem CID: 95978

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Compound Synonyms Pentyl 3-methylbutanoate, 25415-62-7, Pentyl isovalerate, Amyl isovalerate, Butanoic acid, 3-methyl-, pentyl ester, n-Amyl isovalerate, 1-Pentyl isovalerate, Pentyl 3-methylbutyrate, Isovaleric acid, pentyl ester, pentyl isopentanoate, AI3-33587, EINECS 246-954-3, NSC 46107, E28KFH7P99, DTXSID1067093, NSC-46107, Isovaleric acid, pentyl ester (8CI), N-Amyl iso-valerate, Amyl 3-methylbutanoate, UNII-E28KFH7P99, SCHEMBL1774027, DTXCID9037298, CHEBI:89724, NSC46107, LMFA07010988, Butanoic acid,3-methyl-,pentyl ester, AKOS037645789, HY-W127428, AS-63519, CS-0185662, NS00011974, A12347, Q27161914, 246-954-3
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 CCCCCOC=O)CCC)C
Heavy Atom Count 12.0
Classyfire Class Fatty acyls
Description It is used in food flavouring.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 119.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name pentyl 3-methylbutanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.2
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C10H20O2
Prediction Swissadme 1.0
Inchi Key QURFFFCYNQXLCU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -3.926
Rotatable Bond Count 7.0
Logd 3.612
Synonyms 1-Pentyl isovalerate, Amyl isovalerate, Butanoic acid, 3-methyl-, pentyl ester, Isovaleric acid, pentyl ester, Isovaleric acid, pentyl ester (8CI), N-amyl isovalerate, Pentyl 3-methylbutanoate, Pentyl 3-methylbutyrate, Pentyl isovalerate, Pentyl 3-methylbutanoic acid, Isovaleric acid, pentyl ester (8ci), N-Amyl isovalerate, amyl isovalerate, n-amyl isovalerate, n-amylisovalerate, pentyl isovalerate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Butanoic acid, 3-methyl-, pentyl ester
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 172.146
Formal Charge 0.0
Monoisotopic Mass 172.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 172.26
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 -2.4431615999999994
Inchi InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
Smiles CCCCCOC(=O)CC(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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211
  • 2. Outgoing r'ship FOUND_IN to/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014
  • 4. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409
  • 6. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Isodon Rugosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014
  • 9. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1119659
  • 10. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897
  • 11. Outgoing r'ship FOUND_IN to/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831567
  • 12. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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