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Ethyl isobutyrate

PubChem CID: 7342

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Compound Synonyms ETHYL ISOBUTYRATE, 97-62-1, Ethyl 2-methylpropanoate, Isobutyric acid ethyl ester, Ethylisobutyrate, Ethyl isobutanoate, Propanoic acid, 2-methyl-, ethyl ester, Ethyl 2,2-dimethylacetate, Isobutyric acid, ethyl ester, Ethyl 2-methylpropionate, Ethyl iso-butyrate, FEMA No. 2428, Propionic acid, 2-methyl-, ethyl ester, EINECS 202-595-4, NSC 97194, UN2385, Ethylmethylpropanoate, UNII-9A9661LN4H, BRN 0773846, ethyl methylpropanoate, CHEBI:87303, AI3-06121, 2-methylpropanoic acid ethyl ester, Ethyl-2-methylproanoate, ethyl 2-methyl-propionyl, NSC-97194, ETHYL ISOBUTYRATE [MI], Ethyl 2-methylpropanoate, 9CI, ETHYL ISOBUTYRATE [FCC], DTXSID7047728, ETHYL ISOBUTYRATE [FHFI], FEMA 2428, 9A9661LN4H, 2-methyl-propanoic acid ethyl ester, ISO BUTYRIC ACID ETHYL ESTER, Ethyl ester of 2-methyl-propanoic acid, UN 2385, WE(2:0/3:0(2Me)), Ethyl isobutyrate (natural), 2-methyl-propionic acid ethyl ester, MFCD00009165, Ethyl 2methylpropanoate, Ethyl 2methylpropionate, Isobutyrate ethyl ester, Ethyl 2,2dimethylacetate, Ethyl isobutyrate, 99%, isobutanoic acid ethyl ester, Ethyl 2-methylpropanoic acid, SCHEMBL80284, Ethyl 2,2-dimethylacetic acid, CHEMBL295870, WLN: 2OVY1&1, DTXCID6027717, 2Methylpropanoic acid ethyl ester, 2Methylpropionic acid ethyl ester, 2-methylpropionic acid ethyl ester, 2-methylpropanoic acid, ethyl ester, NSC97194, LMFA07010503, Ethyl isobutyrate, analytical standard, Propanoic acid, 2methyl, ethyl ester, Propionic acid, 2methyl, ethyl ester, AKOS008948132, Ethyl isobutyrate, >=98%, FCC, FG, BS-24579, FE139442, I0105, NS00012423, EN300-45229, Ethyl isobutyrate, natural, >=98%, FCC, FG, Ethyl isobutyrate [UN2385] [Flammable liquid], Q27159510, 202-595-4
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 CCOC=O)CC)C
Heavy Atom Count 8.0
Classyfire Class Carboxylic acids and derivatives
Description Present in many fruits, e.g. apple, banana, orange, wine grape, strawberry, nectarine. Flavouring agent. Ethyl 2-methylpropanoate is found in many foods, some of which are pomes, citrus, fruits, and spearmint.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 76.6
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl 2-methylpropanoate
Prediction Hob 0.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 1.5
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C6H12O2
Prediction Swissadme 0.0
Inchi Key WDAXFOBOLVPGLV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Rotatable Bond Count 3.0
State Liquid
Synonyms Ethyl 2-methylpropanoate, 9CI, Ethyl 2-methylpropionate, Ethyl 2,2-dimethylacetate, Ethyl ester of 2-methyl-propanoic acid, Ethyl isobutanoate, Ethyl isobutyrate, Ethyl-2-methylproanoate, Ethylisobutyrate, Ethylmethylpropanoate, FEMA 2428, Isobutyrate ethyl ester, Isobutyric acid, ethyl ester, Propanoic acid, 2-methyl-, ethyl ester, Propionic acid, 2-methyl-, ethyl ester, Isobutyric acid ethyl ester, Ethyl 2,2-dimethylacetic acid, Ethyl 2-methylpropanoic acid, Ethyl 2-methylpropanoate, 9ci, Ethyl ester OF 2-methyl-propanoic acid, Ethyl 2-methylpropanoate, ethyl 2-methylpropanoate, ethyl isobutyrate
Substituent Name Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name Ethyl isobutyrate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 116.084
Formal Charge 0.0
Monoisotopic Mass 116.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 116.16
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 -1.3197919999999999
Inchi InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
Smiles CCOC(=O)C(C)C
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1931
  • 7. Outgoing r'ship FOUND_IN to/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b
  • 8. Outgoing r'ship FOUND_IN to/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205
  • 9. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095
  • 11. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10820098
  • 12. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608
  • 14. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700988
  • 18. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741
  • 19. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 20. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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