Butyl (2E)-2-methylbut-2-enoate
PubChem CID: 5352450
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| Compound Synonyms | Butyl tiglate, 7785-66-2, n-Butyl tiglate, butyl (E)-2-methylbut-2-enoate, 2-Butenoic acid,2-methyl-, butyl ester, (2E)-, butyl (2E)-2-methylbut-2-enoate, 7VD4CT8NDW, Tiglic acid n-butyl ester, BUTYL 2-METHYLCROTONATE, N-BUTYLTIGLATE, 2-Butenoic acid, 2-methyl-, butyl ester, (E)-, Butyl .alpha.-methylcrotonate, TIGLIC ACID, BUTYL ESTER, 2-Butenoic acid, 2-methyl-, butyl ester, (2E)-, Butyl angelate, 7785-64-0, EINECS 232-086-2, AI3-33792, UNII-7VD4CT8NDW, Butyl 2-methyl-2-butenoate, SCHEMBL262657, Butyl 2-methylcrotonate (E)-, BUTYL alpha-METHYLCROTONATE, (E)-butyl 2-methylbut-2-enoate, MFCD00036583, AKOS006274556, AS-66500, DB-254122, DB-318862, A12842, Q67879749, 232-086-2 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Butyl angelate, also known as butyl angelic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl angelate is a fruity, rose, and spicy tasting compound found in roman camomile, which makes butyl angelate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acid esters |
| Molecular Formula | C9H16O2 |
| Inchi Key | RBGFLIOXJWFKKX-VMPITWQZSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Butenoic acid, 2-methyl-, butyl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, butyl ester, (Z)-, Butyl (2Z)-2-methyl-2-butenoate, Butyl 2-methylcrotonate (Z)-, Butyl angelate, N-butyl angelate, Butyl (2E)-2-methylbut-2-enoic acid, Butyl angelic acid |
| Compound Name | Butyl (2E)-2-methylbut-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+ |
| Smiles | CCCCOC(=O)/C(=C/C)/C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all