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Methyl 3-phenylpropionate

PubChem CID: 7643

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Compound Synonyms Methyl 3-phenylpropionate, 103-25-3, Methyl 3-phenylpropanoate, Methyl hydrocinnamate, Benzenepropanoic acid, methyl ester, 3-Phenylpropionic Acid Methyl Ester, Methyl benzenepropanoate, Hydrocinnamic acid, methyl ester, 3-Phenylpropanoic acid methyl ester, Methyl dihydrocinnamate, Methyl beta-phenylpropionate, METHYL PHENYLPROPIONATE, FEMA No. 2741, MFCD00017209, UNII-111LC1GI10, Dihydromethyl cinnamate, 111LC1GI10, EINECS 203-092-2, NSC 10128, NSC-10128, beta-Phenylpropionic acid methyl ester, Methyl (3-phenyI) propanoate, Methyl .beta.-phenylpropionate, AI3-02453, DTXSID2059271, CHEBI:89875, FEMA 2741, .beta.-Phenylpropionic acid methyl ester, METHYL 3-PHENYLPROPIONATE [FHFI], Methyl ester of .beta.-Phenylpropionic acid, Methyl 3-?Phenylpropionate(3-Phenylpropionic Acid Methyl Ester), Methyl3-phenylpropionate, Methyl beta -phenylpropionate, Methyl 3-phenylpropanoic acid, SCHEMBL168711, CHEMBL2252087, dihydrocinnamic acid methyl ester, DTXCID8032758, METHYL-3-PHENYLPROPIONATE, benzenepropanoic acid methyl ester, Methyl 3-Phenylpropionate(3-Phenylpropionic Acid Methyl Ester), NSC10128, 3-phenyl-propanoic acid methyl ester, 3-phenyl-propionic acid methyl ester, AC8659, LMFA07010951, NSC404188, 3-Phenylpropionic Acid, Methyl Ester, AKOS000295897, beta -phenylpropionic acid methyl ester, CS-W007828, FM37958, GS-3019, HY-W007828, NSC-404188, Hydrocinnamic acid, methyl ester (8CI), Methyl esterof beta-Phenylpropionic acid, Methyl esterof beta -phenylpropionic acid, Methyl ester of beta-Phenylpropionic acid, SY017877, DB-014868, M1786, NS00012984, EN300-84976, Q27162059, Z18264384, 203-092-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Wax monoesters
Deep Smiles COC=O)CCcccccc6
Heavy Atom Count 12.0
Classyfire Class Fatty acyls
Description Flavouring ingredient
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 137.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name methyl 3-phenylpropanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C10H12O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key RPUSRLKKXPQSGP-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Rotatable Bond Count 4.0
State Liquid
Synonyms Benzenepropanoic acid, methyl ester, beta -Phenylpropionic acid methyl ester, beta-Phenylpropionic acid methyl ester, Dihydromethyl cinnamate, FEMA 2741, Hydrocinnamic acid, methyl ester, Hydrocinnamic acid, methyl ester (8ci), Methyl (3-phenyi) propanoate, Methyl 3-phenylpropanoate, Methyl 3-phenylpropionate, Methyl benzenepropanoate, Methyl beta -phenylpropionate, Methyl beta-phenylpropionate, Methyl dihydrocinnamate, Methyl esterof beta -phenylpropionic acid, Methyl hydrocinnamate, Methyl phenylpropionate, Methyl 3-phenylpropanoic acid, methyl 3-phenylpropanoate, methyl 3-phenylpropionate, methyl dihydrocinnamate, methyl hydrocinnamate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Methyl 3-phenylpropionate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 164.084
Formal Charge 0.0
Monoisotopic Mass 164.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 164.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.4256648
Inchi InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Smiles COC(=O)CCC1=CC=CC=C1
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

  • 1. Outgoing r'ship FOUND_IN to/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1
  • 2. Outgoing r'ship FOUND_IN to/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603
  • 5. Outgoing r'ship FOUND_IN to/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Boesenbergia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.956
  • 7. Outgoing r'ship FOUND_IN to/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 18. Outgoing r'ship FOUND_IN to/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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