cis-Ethyl crotonate
PubChem CID: 5354263
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| Compound Synonyms | cis-Ethyl crotonate, ethyl (2Z)-but-2-enoate, 6776-19-8, 2-Butenoic acid, ethyl ester, (Z)-, Ethyl (Z)-2-butenoate, (Z)-ethyl but-2-enoate, CHEBI:87334, (Z)-2-Butenoic acid ethyl ester, 2-Butenoic acid, ethyl ester, Ethyl 2-butenoate, ethyl cis-crotonate, Crotonic acid ethyl ester, Ethyl (2E)-2-butenoate, Ethylester kyseliny krotonove, (E)-CH3CH=CHCOOC2H5, NSC4778, (E)-Ethyl 2-butenoate, Ethyl ester(e)-Crotonic acid, SCHEMBL264867, alpha -crotonic acid ethyl ester, Ethyl ester(E)-2-Butenoic acid, FEMA 3486, cis-but-2-enoic acid ethyl ester, DTXSID301315530, Ethyl ester(2E)-2-Butenoic acid, 10544-63-5, NSC-4778, (e)-alpha-crotonic acid ethyl ester, LMFA07010875, DB-215297, 2-Butenoic acid, ethyl ester, (E)- (9CI), Ethyl crotonate [UN1862] [Flammable liquid], Q27159537 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruitsand is) also present in white wine and mussels. Flavouring ingredient. Ethyl crotonate is found in alcoholic beverages, mollusks, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (Z)-but-2-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C6H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFDIRQKJPRINOQ-HYXAFXHYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (E)-2-Butenoic acid ethyl ester, (e)-alpha-Crotonic acid ethyl ester, (E)-CH3CH=CHCOOC2H5, (e)-Ethyl 2-butenoate, &alpha, -crotonic acid ethyl ester, 2-Butenoic acid, ethyl ester, (2E)-, 2-Butenoic acid, ethyl ester, (E)-, 2-Butenoic acid, ethyl ester, (E)- (9CI), alpha -Crotonic acid ethyl ester, Alpha-crotonic acid ethyl ester, (e)-, Crotonic acid ethyl ester, Crotonic acid, ethyl ester, Crotonic acid, ethyl ester, (e)-, Ethyl (2E)-2-butenoate, ethyl (2E)-but-2-enoate, ethyl (E)-2-butenoate, Ethyl (e)-crotonate, Ethyl 2-butenoate, (E)-, Ethyl crotonate, Ethyl crotonate (e), Ethyl crotonate [UN1862] [Flammable liquid], Ethyl ester(2e)-2-butenoic acid, Ethyl ester(e)-2-butenoic acid, Ethyl ester(e)-crotonic acid, Ethyl trans-crotonate, Ethylester kyseliny krotonove, FEMA 3486, trans-2-Butenoic Acid ethyl ester, cis-Ethyl crotonate, cis-Ethyl crotonic acid, Ethyl crotonic acid, (e)-2-Butenoic acid ethyl ester, (e)-CH3CH=chcooc2h5, 2-Butenoic acid, ethyl ester, (e)- (9ci), Ethyl (2E)-but-2-enoate, Ethyl (e)-2-butenoate, Ethyl ester(2E)-2-butenoic acid, trans-2-Butenoic acid ethyl ester |
| Compound Name | cis-Ethyl crotonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.1749927999999998 |
| Inchi | InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3- |
| Smiles | CCOC(=O)/C=C\C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients