Phenethyl acetate
PubChem CID: 7654
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| Compound Synonyms | Phenethyl acetate, 2-Phenylethyl acetate, 103-45-7, 2-Phenethyl acetate, Acetic acid, 2-phenylethyl ester, Benzylcarbinyl acetate, beta-Phenylethyl acetate, Acetic acid, phenethyl ester, Acetic Acid Phenethyl Ester, Phenethyl alcohol, acetate, Phenylethyl acetate, Ethanol, 2-phenyl-, acetate, phenethylacetate, beta-Phenethyl acetate, FEMA No. 2857, Phenethyl acetate (natural), NSC 71927, EINECS 203-113-5, BRN 0638179, DTXSID7044506, CHEBI:31988, AI3-03878, Acetic acid beta-phenylethyl ester, .beta.-Phenethyl acetate, NSC-71927, .beta.-Phenylethyl acetate, Phenylethyl acetate-.beta., PHENETHYL ACETATE [FCC], 67733846OW, DTXCID5024506, PHENETHYL ACETATE [FHFI], EC 203-113-5, 2-Phenyl ethyl acetate, Acetic Acid 2-Phenylethyl Ester, FEMA 2857, 2Phenethyl acetate, UNII-67733846OW, 2-phenylethyl ester, 2phenylethyl acetate, betaPhenethyl acetate, MFCD00008720, betaphenylethyl acetate, beta -phenethyl acetate, Phenylethyl acetate-beta, beta -phenylethyl acetate, Ethanol, 2phenyl, acetate, 2-Phenethyl acetate, 99%, NCIOpen2_000347, WLN: 1VO2R, .beta.-Phenylethanol acetate, 2-Phenylethyl acetate, 9CI, SCHEMBL111422, SCHEMBL8509205, Acetic acid, 2phenylethyl ester, CHEMBL3184025, PHENETHYL ACETATE [INCI], Acetic acid beta -phenylethyl ester, NSC71927, Tox21_301027, Acetic acid .beta.-phenylethyl ester, Phenethyl acetate, analytical standard, AKOS005207039, FP39720, Phenethyl acetate, >=98%, FCC, FG, NCGC00248260-01, NCGC00254929-01, AC-18657, BS-42314, CAS-103-45-7, A0692, CS-0154998, NS00006759, Phenethyl acetate, natural, >=98%, FCC, FG, Q6856299, 203-113-5 |
|---|---|
| Ghose Rule | True |
| 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 |
| Deep Smiles | CC=O)OCCcccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient. 2-Phenylethyl acetate is found in many foods, some of which are acerola, prickly pear, summer grape, and sweet orange. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.1 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.954 |
| Synonyms | &beta, -phenethyl acetate, &beta, -phenylethyl acetate, 2-Phenethyl acetate, 2-Phenethyl acetic acid, 2-Phenylethyl acetate, 9CI, 2-Phenylethyl acetic acid, Acetate b-phenylethyl ester, Acetate beta-phenylethyl ester, Acetate β-phenylethyl ester, Acetate, 2-phenylethyl ester, Acetate, phenethyl ester, Acetic acid &beta, -phenylethyl ester, Acetic acid b-phenylethyl ester, Acetic acid beta -phenylethyl ester, Acetic acid beta-phenylethyl ester, Acetic acid β-phenylethyl ester, Acetic acid, 2-phenylethyl ester, Acetic acid, phenethyl ester, b-Phenethyl acetate, b-Phenethyl acetic acid, b-Phenylethyl acetate, b-Phenylethyl acetic acid, Benzylcarbinyl acetate, Benzylcarbinyl acetic acid, beta -Phenethyl acetate, beta -Phenylethyl acetate, Beta-phenethyl acetate, beta-Phenethyl acetic acid, Beta-phenylethyl acetate, beta-Phenylethyl acetic acid, Ethanol, 2-phenyl-, acetate, FEMA 2857, Phenethyl acetate, Phenethyl acetic acid, Phenethyl alcohol, acetate, Phenethyl alcohol, acetic acid, Phenylethyl acetate, Phenylethyl acetate-&beta, , Phenylethyl acetate-beta, β-phenethyl acetate, β-phenethyl acetic acid, β-phenylethyl acetate, β-phenylethyl acetic acid, beta-Phenethyl acetate, beta-Phenylethyl acetate, Β-phenethyl acetate, Β-phenethyl acetic acid, Β-phenylethyl acetate, Β-phenylethyl acetic acid, 2-Phenylethyl acetate, 9ci, 2-Phenylethyl acetate, 6,7-Dehydrophysalin H, 6-Deoxyphysalin H, Physalin H, 2-phenethyl acetate, 2-phenethylacetate, 2-phenyiethyi acetate, 2-phenylethyl acetate, beta-phenylethyl acetate, phenethyl acetate, phenyl ethyl acetate, phenylethyl acetate |
| Substituent Name | Monocyclic benzene moiety, 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 | Phenethyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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 | -2.4130648 |
| Inchi | InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| Smiles | CC(=O)OCCC1=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 | Benzene and substituted derivatives |
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