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3-Octyl acetate

PubChem CID: 521238

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Compound Synonyms 3-Octyl acetate, 3-Octanol, acetate, 4864-61-3, octan-3-yl acetate, 3-Octanol acetate, Oct-3-yl ethanoate, 1-Ethyl hexyl acetate, Amyl ethyl carbinyl acetate, 3-Octanol, 3-acetate, FEMA No. 3583, 3-Octyl acetate (natural), 3-OCTANYL ACETATE, UNII-8M41FR2J6W, (+/-)-3-Octyl acetate, EINECS 225-471-1, Octan-3-ol acetate, 8M41FR2J6W, 3-ACETOXYOCTANE, 3-OCTYL ACETATE [FCC], 3-OCTYL ACETATE [FHFI], Acetic acid, 1-ethylhexyl ester, DTXSID30863463, (+/-)-3-ACETOXYOCTANE, 3-OCTYL ACETATE, (+/-)-, ethyl acetate=n-hexane, (+)-3-octyl acetate, 1-Ethylhexyl acetate #, SCHEMBL112743, FEMA 3583, DTXCID80812082, CHEBI:179545, 3-Octyl acetate, >=98%, FCC, FG, NS00045125, 3-Octyl acetate, natural (US), >=97%, FG, Q27270741, 225-471-1
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 CCCCCCOC=O)C)))CC
Heavy Atom Count 12.0
Classyfire Class Carboxylic acids and derivatives
Description Flavouring ingredient. (±)-3-Octyl acetate is found in orange mint.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 121.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name octan-3-yl acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 3.4
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C10H20O2
Prediction Swissadme 1.0
Inchi Key STZUZYMKSMSTOU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.41
Rotatable Bond Count 7.0
Logd 2.81
Synonyms (±)-3-Octyl acetate, FEMA 3583, 1-Ethylhexyl acetate, 3-Octanol acetate, 3-Octanyl acetate, 3-Octyl acetate, Acetic acid, 1-ethylhexyl ester, Octan-3-ol acetate, Octan-3-yl acetate, (±)-3-octyl acetic acid, Octan-3-yl acetic acid, 3-octanol acetate, 3-octanol,acetate, 3-octyi acetate, 3-octyl-acetate, 3-octylacetate, octan-3-yl acetate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name 3-Octyl acetate
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 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.5943616
Inchi InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
Smiles CCCCCC(CC)OC(=O)C
Nring 0.0
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 Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<1::aid-ffj672>3.0.co;2-4
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  • 3. Outgoing r'ship FOUND_IN to/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1435426
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  • 5. Outgoing r'ship FOUND_IN to/from Lavandula Gibsonii (Plant) Rel Props:Reference:ISBN:9770972795006
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  • 8. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 12. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.962190
  • 13. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643923
  • 14. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854507
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1216898
  • 17. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643383
  • 18. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1216898
  • 19. Outgoing r'ship FOUND_IN to/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1216898
  • 20. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884772
  • 21. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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