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Ethyl tiglate

PubChem CID: 5281163

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Compound Synonyms Ethyl tiglate, 5837-78-5, Tiglic acid, ethyl ester, Ethyl 2-methylcrotonate, Ethyl trans-2-methyl-2-butenoate, ethyl (E)-2-methylbut-2-enoate, Ethyl alpha-methylcrotonate, Ethyl (E)-2-methylcrotonate, Ethyl trans-2-methylcrotonate, FEMA No. 2460, (E)-2-Methyl-2-butenoic acid ethyl ester, 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-, Ethyl (E)-2-methyl-2-butenoate, Ethyl 2-methylbut-2-enoate, Tiglic acid ethyl ester, Ethyl 2-methylcrotonate, (E)-, 2-Butenoic acid, 2-methyl-, ethyl ester, (E)-, ethyl (2E)-2-methylbut-2-enoate, EINECS 227-425-6, Ethyl 2-methyl-2-butenoate, (E)-, NSC 55278, Crotonic acid, 2-methyl-, ethyl ester, (E)-, UNII-0MQ7E9082G, BRN 1720895, (E)-ethyl 2-methylbut-2-enoate, 0MQ7E9082G, NSC-55278, Tiglic acid, ethyl ester (6CI,7CI), ETHYL TIGLATE [FHFI], CHEBI:4892, DTXSID8047688, 4-02-00-01553 (Beilstein Handbook Reference), Ethyl (2E)-2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, ethyl ester, MFCD00015183, ETHYLTIGLATE, 2-Butenoic acid, 2-methyl-, ethyl ester, (2Z)-, Ethyl tiglate, >=98%, Ethyl alpha -methylcrotonate, Ethyl-2-methylbut-2-enoate, (E)-Ethyl 2-methylcrotonate, SCHEMBL111293, CHEMBL299599, Ethyl tiglate, >=98%, FG, (E)-ethyl2-methylbut-2-enoate, DTXCID6027688, FEMA 2460, (E)-Ethyl 2-methyl-2-butenoate, NSC55278, LMFA07010884, AKOS015903267, 2-Methyl-ethyl ester(E)-Crotonic acid, 2-Methyl-ethyl ester(E)-2-Butenoic acid, LS-13312, 2-Methyl-ethyl ester(2E)-2-Butenoic acid, 2-methyl-trans-but-2-enoic acid ethyl ester, CS-0186102, NS00012464, T0247, Ethyl tiglate stabilized with alpha-tocopherol, (E)-2-butenoic acid, 2-methyl-, ethyl ester, C08487, D94746, Crotonic acid, 2-methyl-, ethyl ester, (E)-(8CI), Q27106534
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 CCOC=O)/C=C/C))/C
Heavy Atom Count 9.0
Classyfire Class Fatty acyls
Description Flavouring ingredient
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 125.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.7
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C7H12O2
Prediction Swissadme 0.0
Inchi Key OAPHLAAOJMTMLY-GQCTYLIASA-N
Silicos It Class Soluble
Fcsp3 0.5714285714285714
Rotatable Bond Count 3.0
Synonyms (E)-2-Butenoic acid, 2-methyl-, ethyl ester, (e)-2-Methyl-2-butenoate ethyl ester, (E)-2-Methyl-2-butenoic acid ethyl ester, (e)-Ethyl 2-methyl-2-butenoate, (e)-Ethyl 2-methylcrotonate, 2-Butenoic acid, 2-methyl-, ethyl ester, 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-, 2-Butenoic acid, 2-methyl-, ethyl ester, (E)-, 2-Methyl-ethyl ester(2e)-2-butenoic acid, 2-Methyl-ethyl ester(e)-2-butenoic acid, 2-Methyl-ethyl ester(e)-crotonic acid, Crotonic acid, 2-methyl-, ethyl ester, (E)-, Ethyl (2E)-2-methyl-2-butenoate, Ethyl (E)-2-methyl-2-butenoate, Ethyl (E)-2-methylcrotonate, Ethyl &alpha, -methylcrotonate, Ethyl 2-methyl-2-butenoate, (E)-, Ethyl 2-methylbut-2-enoate, Ethyl 2-methylbut-2-enoic acid, Ethyl 2-methylcrotonate, Ethyl 2-methylcrotonate, (E)-, Ethyl alpha -methylcrotonate, Ethyl alpha-methylcrotonate, Ethyl tiglate, Ethyl trans-2-methyl-2-butenoate, Ethyl trans-2-methylcrotonate, Ethyl-(2E)-methyl-2-butenoate, Ethyl-2-methylbut-2-enoate, FEMA 2460, Tiglic acid ethyl ester, Tiglic acid, ethyl ester, Tiglic acid, ethyl ester (6ci,7ci), (e)-2-Methyl-2-butenoic acid ethyl ester, Ethyl tiglic acid, (e)-2-Butenoic acid, 2-methyl-, ethyl ester, 2-Methyl-ethyl ester(2E)-2-butenoic acid, Ethyl (e)-2-methyl-2-butenoate, Ethyl (e)-2-methylcrotonate, ethyl tiglate
Esol Class Very soluble
Functional Groups C/C=C(C)C(=O)OC
Compound Name Ethyl tiglate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 128.084
Formal Charge 0.0
Monoisotopic Mass 128.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 128.169
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 -1.4950601999999997
Inchi InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
Smiles CCOC(=O)/C(=C/C)/C
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 Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 7. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 11. Outgoing r'ship FOUND_IN to/from Sphaeranthus Africanus (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 14. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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