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Citronellyl propionate

PubChem CID: 8834

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Compound Synonyms Citronellyl propionate, 141-14-0, Citronellyl propanoate, 6-Octen-1-ol, 3,7-dimethyl-, propanoate, 6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate, 3,7-dimethyloct-6-enyl propanoate, 3,7-Dimethyl-6-octen-1-yl propionate, 6-Octen-1-ol, 3,7-dimethyl-, propionate, FEMA No. 2316, Citronellyl propionate (natural), 3,7-Dimethyl-6-octen-1-ol propanoate, 3,7-Dimethyl-6-octen-1-yl propanoate, (1)-3,7-Dimethyloct-6-enyl propionate, EINECS 205-461-3, EINECS 278-466-1, Propionic acid, ester with citronellol, 3,7-Dimethyloct-6-en-1-yl propionate, DTXSID8047187, Citronellyl propianoate, AI3-24358, Citronellyl n-proprionate, 87R1092U7J, 3,7-dimethyloct-6-en-1-yl propanoate, DTXCID6027187, Propionic acid, ester with citronellol (6CI), CITRONELLYL PROPIONATE [FCC], CITRONELLYL PROPIONATE [FHFI], (+/-)-CITRONELLYL PROPIONATE, 6-Octen-1-ol, 3,7-dimethyl-, propionate (7CI,8CI), (+)-3,7-Dimethyloct-6-enyl propionate, CITRONELLYL PROPIONATE, (+/-)-, 94086-40-5, UNII-87R1092U7J, SCHEMBL396918, CHEMBL3185956, FEMA 2316, CHEBI:171788, 3,7-dimethyloct-6-enyl propionate, 3,7-Dimethyl-6-octenyl propionate, EINECS 301-827-2, Tox21_302679, LMFA07010820, Citronellyl propionate, sum of esters, 3,7-Dimethyl-6-octenyl propionate #, 3,7-Dimethyloct-6-en-1-ylpropionate, AKOS015910710, NCGC00256674-01, AS-76187, CAS-141-14-0, E410, 6-Octen-1-ol,3,7-dimethyl-,1-propanoate, Citronellyl propionate, >=95%, FCC, FG, DB-042554, NS00012118, E79168, Q27269839, 205-461-3
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 Acyclic monoterpenoids, Wax monoesters
Deep Smiles CCC=O)OCCCCCC=CC)C)))))C
Heavy Atom Count 15.0
Classyfire Class Fatty acyls
Description Flavouring ingredient. Constituent of tomato. Citronellyl propionate is found in garden tomato.
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7-dimethyloct-6-enyl propanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.2
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohol esters
Gsk 4 400 Rule True
Molecular Formula C13H24O2
Prediction Swissadme 1.0
Inchi Key POPNTVRHTZDEBW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7692307692307693
Logs -4.544
Rotatable Bond Count 8.0
Logd 4.18
Synonyms (+)-3,7-Dimethyloct-6-enyl propionate, (1)-3,7-Dimethyloct-6-enyl propionate, 3,7-Dimethyl-6-octen-1-ol propanoate, 3,7-Dimethyl-6-octen-1-yl propanoate, 3,7-Dimethyl-6-octen-1-yl propionate, 3,7-Dimethyl-6-octenyl propionate, 6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate, 6-Octen-1-ol, 3,7-dimethyl-, propanoate, 6-Octen-1-ol, 3,7-dimethyl-, propionate, 6-Octen-1-ol, 3,7-dimethyl-, propionate (7CI,8CI), Citronellyl n-proprionate, Citronellyl propanoate, Citronellyl propianoate, Citronellyl propionate, E410, FEMA 2316, Methyl diphenylite, Methyl diphenylphosphite, Propionic acid, ester with citronellol, Propionic acid, ester with citronellol (6CI), Citronellyl propionic acid, 6-Octen-1-ol, 3,7-dimethyl-, propionate (7ci,8ci), Citronellyl N-proprionate, e410, Propionic acid, ester with citronellol (6ci), citronellyl propanoate, citronellyl propionate, citronellyl proprionate
Substituent Name Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, 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 CC=C(C)C, COC(C)=O
Compound Name Citronellyl propionate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 212.178
Formal Charge 0.0
Monoisotopic Mass 212.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 212.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.2996646
Inchi InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
Smiles CCC(=O)OCCC(C)CCC=C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters
Np Classifier Superclass Monoterpenoids, 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 Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644111
  • 7. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 9. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 10. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960278
  • 11. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 12. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232
  • 13. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 14. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643735
  • 15. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831567
  • 17. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 18. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960278
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