Phenethyl senecioate
PubChem CID: 61997
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| Compound Synonyms | Phenethyl senecioate, 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester, 42078-65-9, 2-phenylethyl 3-methylbut-2-enoate, 2-Phenylethyl 3-methyl-2-butenoate, Phenethyl 3-methylbut-2-enoate, Phenethyl 3-methylcrotonate, 2-Phenylethyl senecioate, Phenethyl 3,3-dimethylacrylate, FEMA No. 2869, Phenylethyl beta,beta-dimethylacrylate, EINECS 255-649-4, RB4P98KP6R, 2-Butenoic acid, 3-methyl-, 2-phenethyl ester, DTXSID5068366, FEMA 2869, PHENETHYL SENECIOATE [FHFI], 3-Methyl-2-butenoic acid, 2-phenylethyl ester, PHENYLETHYL .BETA.,.BETA.-DIMETHYLACRYLATE, PHENYLETHYL SENECIOATE, UNII-RB4P98KP6R, SCHEMBL891100, DTXCID7040025, CHEBI:195939, AKOS017170362, 2-Phenylethyl 3-methyl-2-butenoate #, NS00022172, Q27288040, 255-649-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | 2-Phenylethyl 3-methyl-2-butenoate is a food flavour. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C13H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTCRFFUEUAXZNW-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.7 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.227 |
| Synonyms | 2-Butenoic acid, 3-methyl-, 2-phenethyl ester, 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester, 2-Phenylethyl 3-methyl-2-butenoate, 2-Phenylethyl senecioate, 3-Methyl-2-butenoic acid, 2-phenylethyl ester, FEMA 2869, Phenethyl 3-methylbut-2-enoate, Phenethyl 3-methylcrotonate, Phenethyl 3,3-dimethylacrylate, Phenethyl senecioate, Phenylethyl beta,beta-dimethylacrylate |
| Compound Name | Phenethyl senecioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4349677999999995 |
| Inchi | InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(=CC(=O)OCCC1=CC=CC=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all