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Ethyl hexanoate

PubChem CID: 31265

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Compound Synonyms ETHYL HEXANOATE, Ethyl caproate, 123-66-0, Hexanoic acid, ethyl ester, Ethyl hexoate, Hexanoic Acid Ethyl Ester, Caproic acid ethyl ester, Ethyl butyl acetate, Capronic ether absolute, Ethyl n-hexanoate, FEMA No. 2439, Ethyl hexanoate (caproate), Acetic acid, butyl-, ethyl ester, NSC 8882, Caproic acid ethylester, CCRIS 6555, ethyl capronate, UNII-FLO6YR1SHT, Ethyl n-hexanoat, n-Caproic acid ethyl ester, EINECS 204-640-3, Ethyl ester of hexanoic acid, BRN 1701293, DTXSID3021980, AI3-15347, FLO6YR1SHT, NSC-8882, Ethyl butyl acetate (dot), ETHYL CAPROATE [MI], ETHYL HEXANOATE [FCC], ETHYL HEXANOATE [FHFI], DTXCID301980, CHEBI:86055, FEMA 2439, WE(2:0/6:0), MFCD00009511, Ethyl hexanoate (caproate) (natural), ethyl hexoic acid, ethyl caproic acid, 2-Ethyl Hexanoate, Caproate ethyl ester, ETHYLHEXANOATE, Hexanoate ethyl ester, N-Caproate ethyl ester, Ethyl ester OF hexanoate, Hexanoic acid-ethyl ester, Ethyl hexanoate, >=99%, SCHEMBL37297, WLN: 5VO2, MSK6703, NSC8882, Tox21_301217, LMFA07010434, AKOS008947981, Ethyl hexanoate, >=98%, FCC, FG, 1ST6703, HY-W019391, Caproic acid ethyl ester, Ethyl caproate, NCGC00255157-01, CAS-123-66-0, Ethyl hexanoate, Caproic acid ethyl ester, LS-13515, H0108, NS00004110, Ethyl hexanoate, analytical reference material, Ethyl hexanoate, natural, >=98%, FCC, FG, Ethyl hexanoate, SAJ special grade, >=99.0%, Q905406, Hexanoic acid-ethyl ester 10 microg/mL in Acetonitrile
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 CCCCCC=O)OCC
Heavy Atom Count 10.0
Classyfire Class Fatty acyls
Description Found in many fruits, clove bud, corn oil, Camembert cheese, milk, fruit brandies, sparkling wine and Bourbon vanilla. It is used in perfumes and fruit flavours
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 89.3
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 hexanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C8H16O2
Prediction Swissadme 0.0
Inchi Key SHZIWNPUGXLXDT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -3.43
Rotatable Bond Count 6.0
State Liquid
Logd 2.498
Synonyms Acetic acid, butyl-, ethyl ester, Caproic acid ethyl ester, Caproic acid ethylester, Capronic ether absolute, Ethyl butyl acetate, Ethyl butyl acetate (dot), Ethyl caproate, Ethyl ester of hexanoic acid, Ethyl hexanoate, Ethyl hexanoate (caproate), Ethyl hexanoic acid, Ethyl hexoate, Ethyl n-hexanoate, FEMA 2439, Hexanoic acid, ethyl ester, Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide, N-caproic acid ethyl ester, Ethyl ester OF hexanoic acid, Ethyl N-hexanoat, Hexanoic acid ethyl ester, N-Caproic acid ethyl ester, Caproate ethyl ester, Ethyl caproic acid, Ethyl ester OF hexanoate, Ethyl hexoic acid, Hexanoate ethyl ester, N-Caproate ethyl ester, Ethyl N-hexanoate, eithyl hexanoate, ethyl hexanoate, ethyl hexanoate b, ethyl-caproate, ethylhexanoate
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 Very soluble
Functional Groups COC(C)=O
Compound Name Ethyl hexanoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 144.115
Formal Charge 0.0
Monoisotopic Mass 144.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 144.21
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 -1.8879267999999998
Inchi InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
Smiles CCCCCC(=O)OCC
Nring 4.0
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

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  • 38. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997
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  • 41. Outgoing r'ship FOUND_IN to/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698157
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  • 44. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698356
  • 46. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700034
  • 47. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700813
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  • 49. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
  • 50. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 52. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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