1-Phenylethyl Acetate
PubChem CID: 62341
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| Compound Synonyms | 1-Phenylethyl acetate, Styralyl acetate, 93-92-5, Styrallyl acetate, alpha-Methylbenzyl acetate, Gardenol, Methylphenylcarbinyl acetate, Gardeniol II, Styrylallyl acetate, Methylphenylcarbinol acetate, Phenylmethylcarbinyl acetate, Methyl phenyl carbinyl acetate, alpha-Phenylethyl acetate, sec-Phenethyl acetate, (+/-)-alpha-Methylbenzyl acetate, sec-Phenylethyl acetate, methyl phenylcarbinyl acetate, .alpha.-Methylbenzyl acetate, Benzenemethanol, a-methyl-, acetate, FEMA No. 2684, Benzenemethanol, alpha-methyl-, acetate, alpha-Methylbenzyl alcohol acetate, UNII-FYS3E9NBA3, alpha-Methylbenzenemethanol acetate, BENZENEMETHANOL, .ALPHA.-METHYL-, ACETATE, NSC 2397, EINECS 202-288-5, Benzyl alcohol, alpha-methyl-, acetate, BRN 1908635, DTXSID6041636, AI3-18152, NSC-2397, 1-Acetoxy-1-phenylethane, FYS3E9NBA3, 29759-11-3, .alpha.-Phenylethyl acetate, Benzyl alcohol, .alpha.-methyl-, acetate, DTXCID4021636, FEMA 2684, EC 202-288-5, 4-06-00-03037 (Beilstein Handbook Reference), .alpha.-Methylbenzyl alcohol, acetate, Benzenemethanol, alpha-methyl-, 1-acetate, METHYL PHENYLCARBINYL ACETATE [FCC], .ALPHA.-METHYLBENZYL ACETATE [FHFI], Methylbenzyl acetate, UNII-P4RVP859F5, Acetic acid, 1-(R)-phenylethyl ester, Acetic acid, 1-(S)-phenylethyl ester, Benzenemethanol, methyl-, acetate, Benzyl alcohol, methyl-, acetate, MFCD00008858, 1-Phenylethyl acetic acid, racemic 1-phenylethyl acetate, SCHEMBL114793, P4RVP859F5, CHEMBL3184429, acetic acid 1-phenyl-ethyl ester, NSC2397, CHEBI:180412, alpha-Methylbenzyl alcohol, acetate, Tox21_300948, .+/-.-.alpha.-Methylbenzyl acetate, AKOS015964844, DS-6630, CAS-93-92-5, NCGC00248223-01, NCGC00254850-01, 50373-55-2, DB-253761, CS-0154089, NS00005938, alpha-Methylbenzyl acetate, analytical standard, E75947, Methyl phenylcarbinyl acetate, >=98%, FCC, FG, Q27278293, Styralyl acetate, alpha-Methylbenzyl acetate, Methyl phenylcarbinyl acetate |
|---|---|
| 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 | CCcccccc6))))))OC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1-Phenylethyl acetate is a flavouring ingredient. It is found in gardenia flower oil and cloves. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylethyl acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUMXDOLUJCHOAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -1.778 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.907 |
| Synonyms | (+/-)-alpha-methylbenzyl acetate, (±)-alpha-Methylbenzyl acetate, 1-Phenylethyl acetate, Alpha-methylbenzenemethanol acetate, Alpha-methylbenzyl acetate, Alpha-methylbenzyl alcohol acetate, Alpha-phenylethyl acetate, Benzenemethanol, alpha-methyl-, 1-acetate, Benzenemethanol, alpha-methyl-, acetate, Benzyl alcohol, alpha-methyl-, acetate, FEMA 2684, Gardeniol II, Gardenol, Methyl phenyl carbinyl acetate, Methylphenylcarbinol acetate, Methylphenylcarbinyl acetate, Phenylmethylcarbinyl acetate, Sec-phenethyl acetate, Sec-phenylethyl acetate, Styrallyl acetate, Styralyl acetate, Styrylallyl acetate, Benzenemethanol, methyl-, acetate (9CI), Benzyl alcohol, methyl-, acetate (8CI), Methylbenzyl acetate, mixed o-,m-,p-, 1-Phenylethyl acetic acid, alpha-Methylbenzyl acetate, alpha-Methylbenzenemethanol acetate, alpha-Methylbenzyl alcohol acetate, alpha-Phenylethyl acetate, Ethyl phenyl carbinyl acetate, alpha-Methyl benzyl alcohol acetate, 1-phenylethyl acetate |
| Substituent Name | Benzyloxycarbonyl, Benzylether, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Phenylethyl 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2900648 |
| Inchi | InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3 |
| Smiles | CC(C1=CC=CC=C1)OC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 2. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700426 - 3. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226 - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276