Benzyl angelate
PubChem CID: 5368342
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| Compound Synonyms | benzyl angelate, benzyl (2Z)-2-methylbut-2-enoate, SCHEMBL4317881, FEMA 3330, QRGSTISKDZCDHV-KMKOMSMNSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavouring agent. Benzyl tiglate is found in cloves. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Benzyloxycarbonyls |
| Molecular Formula | C12H14O2 |
| Inchi Key | QRGSTISKDZCDHV-KMKOMSMNSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Benzyl tiglate, FEMA 3330, Benzyl tiglic acid, Benzyl (2Z)-2-methylbut-2-enoic acid |
| Compound Name | Benzyl angelate |
| Kingdom | Organic compounds |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3- |
| Smiles | C/C=C(/C)\C(=O)OCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all