Methyl Crotonate
PubChem CID: 638132
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| Compound Synonyms | Methyl crotonate, 623-43-8, trans-Methyl crotonate, (E)-Methyl but-2-enoate, methyl (E)-but-2-enoate, Methyl E-crotonate, Methyl 2-butenoate, (E)-Crotonic acid methyl ester, Methyl trans-crotonate, Methyl trans-2-butenoate, Methyl (E)-2-butenoate, trans-2-Butenoic acid methyl ester, 2-Butenoic acid, methyl ester, (2E)-, Crotonic acid, methyl ester, 2-Butenoic acid, methyl ester, (E)-, Methyl E-Propene-1-carboxylate, 18707-60-3, (E)-2-Butenoic acid methyl ester, 2-Butenoic acid, methyl ester, CROTONIC ACID, METHYL ESTER, (E)-, 1-(Methoxycarbonyl)propene, Crotonic Acid Methyl Ester, EINECS 210-793-7, methyl (2E)-but-2-enoate, BRN 1720292, 3T02JIH93S, EINECS 242-517-6, MFCD00009287, NSC 18745, AI3-06008, DTXSID10878813, NSC-18745, CROTONIC ACID METHYL ESTER [MI], (2E)-2-BUTENOIC ACID METHYL ESTER, METHYL-2-CROTONATE, DTXSID30862315, UNII-3T02JIH93S, Methyl crotonate, 98%, Methyl crotonate, (E)-, Methyl 2-butenoate, (E)-, SCHEMBL37099, 2-butenoic acid methyl ester, Methyl (2E)-2-butenoate #, CHEMBL3273387, SCHEMBL15460624, (E)-CH3CH=CHC(O)OCH3, DTXCID50909135, DTXCID70811100, Methyl .alpha.-crotonate, trans-, (E)-2-Butenoic acid-methyl ester, (E)-but-2-enoic acid methyl ester, Crotonic acid, methyl ester (8CI), Methyl crotonate, analytical standard, Methyl crotonate, 96%, trans-isomer, AKOS000121298, CS-W020591, FM12165, PD168600, DB-030461, EN300-15459, A833724, Q1141622, F0001-1670, 210-793-7, 242-517-6 |
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| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | 2-butenoic acid methyl ester is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-butenoic acid methyl ester is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-butenoic acid methyl ester can be found in papaya, which makes 2-butenoic acid methyl ester a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-but-2-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 0.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCVVUJPXSBQTRZ-ONEGZZNKSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Synonyms | Methyl crotonic acid, 2-Butenoate methyl ester |
| Compound Name | Methyl Crotonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.9209253999999999 |
| Inchi | InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ |
| Smiles | C/C=C/C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all