This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3-Hexenyl hexanoate, (3Z)-

PubChem CID: 5352543

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms cis-3-Hexenyl hexanoate, 31501-11-8, cis-3-Hexenyl caproate, (Z)-3-hexenyl hexanoate, cis-3-Hexenyl hexoate, Hexanoic acid, (3Z)-3-hexenyl ester, (Z)-Hex-3-enyl hexanoate, (3Z)-Hex-3-en-1-yl hexanoate, Hexanoic acid, 3-hexenyl ester, (Z)-, 3-Hexenyl hexanoate, (Z)-, cis-Hexanoic acid, 3-hexenyl ester, FEMA No. 3403, 3-Hexenyl hexanoate, cis-, cis-3-Hexenyl caproate (hexanoate), Hexanoic acid, (3Z)-3-hexen-1-yl ester, [(Z)-hex-3-enyl] hexanoate, 3-Hexenyl hexanoate, (3Z)-, (3Z)-3-Hexenyl hexanoate, EINECS 250-661-6, UYX8RFU917, cis-3-Hexen-1-yl Hexanoate, (z)-3-hexen-1-yl hexanoate, BRN 2326469, DTXSID7047560, AI3-35959, cis-3-Hexenyl caproate (hexanoate) (natural), cis-3-Hexenyl n-hexanoate, 3-Hexen-1-ol hexanoate, cis, DTXCID5027560, WE(6:1(3Z)/6:0), (Z)-3-Hexen-1-ol, hexanoate, CIS-3-HEXEN-1-YL CAPROATE, n-Caproic acid cis-3-hexenyl ester, CIS-HEX-3-EN-1-YL HEXANOATE, Hexanoic Acid cis-3-Hexen-1-yl Ester, CIS-3-HEXENYL HEXANOATE [FHFI], 3-HEXEN-1-YL HEXANOATE, (Z)-, Hexanoic acid, 3-hexenyl ester, MFCD00036552, n-Caproic acid cis-3-hexen-1-yl ester, Fema 3403, UNII-UYX8RFU917, Cis-beta -hexenyl caproate, (cis)-3-Hexenyl hexanoate, cis-.beta.-Hexenyl Caproate, Hexanoate(Z)-3-Hexen-1-ol, SCHEMBL310613, CHEMBL3187552, 3Z-Hexenyl Caproate (Hexanoate), CHEBI:171813, 3-Hexenyl ester(Z)-Hexanoic acid, 3-Hexen-1-ol, hexanoate, (Z)-, Tox21_302626, AC8487, LMFA07010594, s3317, AKOS024437799, CS-W015649, HY-W014933, cis-3-Hexenyl hexanoate, >=98%, FG, NCGC00256710-01, AS-57908, CAS-31501-11-8, DB-020527, NS00012580, Q27291338
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)OCC/C=CCC
Heavy Atom Count 14.0
Classyfire Class Fatty acyls
Description Constituent of tabasco peppers (Capsicum frutescens). Aroma component of green teaand is also present in orange peel oil, guava fruit, feijoa fruit, purple passion fruit and other fruits. Flavouring agent. cis-3-Hexenyl hexanoate is found in many foods, some of which are fruits, tea, citrus, and herbs and spices.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 162.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(Z)-hex-3-enyl] hexanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.8
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C12H22O2
Prediction Swissadme 0.0
Inchi Key RGACQXBDYBCJCY-ALCCZGGFSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -3.767
Rotatable Bond Count 9.0
Logd 3.568
Synonyms (3Z)-3-Hexenyl hexanoate, (Z)-3-Hexen-1-ol, hexanoate, (Z)-3-hexenyl hexanoate, (Z)-Hex-3-enyl hexanoate, 3-Hexen-1-ol hexanoate, cis, 3-Hexen-1-ol, hexanoate, (Z)-, 3-Hexenyl ester(Z)-hexanoic acid, 3-Hexenyl hexanoate, (Z)-, 3-Hexenyl hexanoate, cis-, Cis-&beta, -hexenyl caproate, cis-3-Hexenyl Caproate, cis-3-Hexenyl caproate (hexanoate), cis-3-Hexenyl hexanoate, cis-3-Hexenyl Hexoate, cis-3-Hexenyl n-hexanoate, cis-beta -Hexenyl caproate, cis-Hexanoic Acid, 3-hexenyl ester, FEMA 3403, Hexanoate(Z)-3-hexen-1-ol, Hexanoic acid, (3Z)-3-hexen-1-yl ester, Hexanoic acid, (3Z)-3-hexenyl ester, Hexanoic Acid, 3-hexenyl Ester, Hexanoic acid, 3-hexenyl ester, (Z)-, n-Caproic acid cis-3-hexenyl ester, cis-3-Hexenyl hexanoic acid, (Z)-3-Hexenyl hexanoate, cis-3-Hexenyl caproate, cis-3-Hexenyl hexoate, cis-3-Hexenyl N-hexanoate, cis-Hexanoic acid, 3-hexenyl ester, Hexanoic acid, 3-hexenyl ester, N-Caproic acid cis-3-hexenyl ester, (Z)-3-Hexenyl hexanoic acid, (z )-3-hexenyl hexanoate, (z)-3-hexenyi hexanoate, (z)-3-hexenyl hexanoate, (z)-3-hexenylsohexanoate
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 C/C=CC, COC(C)=O
Compound Name 3-Hexenyl hexanoate, (3Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 198.162
Formal Charge 0.0
Monoisotopic Mass 198.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 198.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.8694971999999987
Inchi InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
Smiles CCCCCC(=O)OCC/C=C\CC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Fatty acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719
  • 2. Outgoing r'ship FOUND_IN to/from Anthocephalus Indicus (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Pterocarpus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533
  • 5. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Capsicum Baccatum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Capsicum Festigiatum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Capsicum Minimum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cocculus Indicus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1149
  • 13. Outgoing r'ship FOUND_IN to/from Damnacanthus Indicus (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Dipterocarpus Indicus (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Euonymus Indicus (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165
  • 17. Outgoing r'ship FOUND_IN to/from Hemidesmus Indicus (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Melilotus Indicus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712031
  • 20. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1219
  • 21. Outgoing r'ship FOUND_IN to/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Pterocarpus Grandiflorus (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Pterocarpus Marsupium (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Pterocarpus Santalinus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Sphaeranthus Indicus (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 31. Outgoing r'ship FOUND_IN to/from Tamarindus Indicus (Plant) Rel Props:Reference:
Back to Browse   Back to Home