Allyl benzoate
PubChem CID: 11406
Connections displayed (default: 10).
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| Compound Synonyms | Allyl benzoate, 583-04-0, Benzoic acid, 2-propenyl ester, Benzoic acid, allyl ester, 2-Propenyl benzoate, prop-2-enyl benzoate, Benzoic Acid Allyl Ester, prop-2-en-1-yl benzoate, UNII-AQY5543KFE, AQY5543KFE, MONOALLYL BENZOATE, EINECS 209-494-4, NSC 32639, NSC-32639, NSC 406846, NSC-406846, AI3-07823, ALLYL ALCOHOL, BENZOATE, DTXSID9073913, Benzoic acid, allyl ester (8CI), BENZOIC ACID, 2-PROPEN-1-YL ESTER, ALLYLBENZOATE, MFCD00026104, Allyl Benzoate, >/=98%, SCHEMBL21007, ALLYL BENZOATE [INCI], CHEMBL4078776, DTXCID7042356, SCHEMBL13158942, CHEBI:183024, NSC32639, NSC406846, AKOS006230161, DB-285616, B2041, CS-0205152, NS00033900, D88886, Q27274068, 209-494-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | It is used in food flavouring |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C10H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYJHVEDILOKZCG-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.923 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.064 |
| Synonyms | 2-Propenyl benzoate, 3-Dimethylallyl-4-hydroxybenzoate, Allyl benzoate, Benzoic acid, 2-propenyl ester, Benzoic acid, allyl ester, Benzoic acid, allyl ester (8CI), Benzoylacrylic acid |
| Compound Name | Allyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4572656000000004 |
| Inchi | InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2 |
| Smiles | C=CCOC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients