Benzyl cis-cinnamate
PubChem CID: 15558051
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| Compound Synonyms | Benzyl cis-cinnamate, Benzyl cinnamate, (Z)-, Benzyl alcohol, cinnamate, 68BV7JX3NX, UNII-68BV7JX3NX, Benzylcinnamate, Phenylmethyl (2Z)-3-phenyl-2-propenoate, 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2Z)-, benzyl (Z)-3-phenylprop-2-enoate, 28541-02-8, WLN: R1U1VO1R, Benzyl alcohol cinnamic ester, FEMA 2142, Benzyl (2E)-3-phenyl-2-propenoate, benzyl (2Z)-3-phenylprop-2-enoate, benzyl (z)-cinnamate, 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (Z)-Benzyl 3-phenylacrylate, NSC11780, NSC44403, Cinnamic acid, benzyl ester, (Z)-, Benzyl laquo gammaRaquo -phenylacrylate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Description | Benzyl cinnamate is isolated from various plant spp.. It is found in Sumatra and Penang benzoin, Peru and tolu balsams, main constituent of copaiba balsam. Can be used as a flavouring agent. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid esters |
| Molecular Formula | C16H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGHOLYJTSCBCGC-QXMHVHEDSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.981 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 4.398 |
| Synonyms | 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, 3-Phenyl-2-propenoic acid phenylmethyl ester, Benzyl (2E)-3-phenyl-2-propenoate, Benzyl 3-phenylpropenoate, Benzyl alcohol cinnamic ester, Benzyl alcohol, cinnamate, Benzyl cinnamate, Benzyl laquo gammaraquo -phenylacrylate, Benzylcinnamate, Benzylester kyseliny skoricove, Cinnamein, Cinnamic acid, benzyl ester, FEMA 2142, trans-Cinnamic acid benzyl ester, Benzyl cinnamic acid, Benzyl (2Z)-3-phenylprop-2-enoic acid |
| Substituent Name | Cinnamic acid ester, Benzyloxycarbonyl, Phenylpropene, Benzylether, Styrene, Fatty acid ester, Fatty acyl, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Benzyl cis-cinnamate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.881006533333333 |
| Inchi | InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11- |
| Smiles | C1=CC=C(C=C1)COC(=O)/C=C\C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Cinnamic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Myroxylon Pereirae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients