Benzyl acetate
PubChem CID: 8785
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| Compound Synonyms | BENZYL ACETATE, 140-11-4, Acetic acid benzyl ester, Acetic acid, phenylmethyl ester, Benzyl ethanoate, Phenylmethyl acetate, Acetic acid, benzyl ester, Phenylmethyl ethanoate, alpha-Acetoxytoluene, (Acetoxymethyl)benzene, NCI-C06508, Benzylester kyseliny octove, Caswell No. 081EA, FEMA No. 2135, Benzyl acetate (natural), NSC 4550, Acetic acid phenylmethyl ester, CCRIS 1423, HSDB 2851, Plastolin I, UNII-0ECG3V79ZJ, EINECS 205-399-7, 0ECG3V79ZJ, DTXSID0020151, CHEBI:52051, .alpha.-Acetoxytoluene, AI3-01996, NSC-4550, MFCD00008712, Benzyl ester of acetic acid, Benzyl-23456-d5 Acetate, DTXCID40151, EC 205-399-7, Benzyl acetate + glycine combination, BENZYL ACETATE (IARC), BENZYL ACETATE [IARC], CAS-140-11-4, Acetic acid-benzyl ester, Benzylester kyseliny octove [Czech], ACETATO DE BENCILO, FEMA 2135, J0Z, nchem.167-comp5, Benzyl acetate (Standard), Benzyl acetate, >=99%, BENZYL ACETATE [MI], WLN: 1VO1R, SCHEMBL43745, BENZYL ACETATE [FCC], BENZYL ACETATE [FHFI], BENZYL ACETATE [HSDB], BENZYL ACETATE [VANDF], CHEMBL1233714, HY-N7124R, NSC4550, Benzyl acetate, analytical standard, HY-N7124, Tox21_201826, Tox21_302841, s5576, STL283809, Benzyl acetate, >=99%, FCC, FG, AKOS015841099, CCG-266204, CS-W018145, FB34683, NCGC00090779-01, NCGC00090779-02, NCGC00090779-03, NCGC00256379-01, NCGC00259375-01, LS-13613, A0022, Benzyl acetate, natural, >=99%, FCC, FG, E1501, NS00002107, Benzyl acetate, Selectophore(TM), >=99.5%, G75933, EN300-1267317, Q424223, Z19628364, Benzyl acetate, primary pharmaceutical reference standard, InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H, 205-399-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CC=O)OCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Occurs in jasmine, apple, cherry, guava fruit and peel, wine grape, white wine, tea, plum, cooked rice, Bourbon vanilla, naranjila fruit (Solanum quitoense), Chinese cabbage and quince. Flavouring agent Benzyl acetate is an organic compound with the molecular formula C9H10O2. It is the ester formed by condensation of benzyl alcohol and acetic acid., It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones, it is commonly used as bait to attract and collect these bees for study. Benzyl acetate is found in many foods, some of which are apple, fruits, cereals and cereal products, and sweet basil. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P97697, P10828, P03372, Q03181, Q16236 |
| Iupac Name | benzyl acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT94 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUKGYYKBILRGFE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.809 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 1.965 |
| Synonyms | (acetoxymethyl)benzene, &alpha, -acetoxytoluene, Acetate, benzyl ester, Acetate, phenylmethyl ester, Acetato de bencilo, Acetic acid benzyl ester, Acetic acid phenylmethyl ester, Acetic acid, benzyl ester, Acetic acid, phenylmethyl ester, Alpha-acetoxytoluene, Benzyl acetate + glycine combination, Benzyl ester of acetic acid, Benzyl ethanoate, Benzyl ethanoic acid, Benzylester kyseliny octove, FEMA 2135, nchem.167-comp5, Phenylmethyl acetate, Phenylmethyl ethanoate, Phenylmethyl ethanoic acid, Plastolin I, Benzyl acetic acid, (Acetoxymethyl)benzene, acetato De bencilo, alpha-Acetoxytoluene, Benzyl ester OF acetic acid, Nchem.167-comp5, (14C)Benzyl acetate, Benzyl (1-14C)acetate, Benzyl (2-14C)acetate, benzyl acetate, benzyl-acetate, benzylacetate |
| Substituent Name | Benzyloxycarbonyl, Benzylether, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2115337636363637 |
| Inchi | InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| Smiles | CC(=O)OCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714 - 7. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
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