Isoamyl phenylacetate
PubChem CID: 7600
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| Compound Synonyms | Isoamyl phenylacetate, 102-19-2, Isopentyl phenylacetate, Benzeneacetic acid, 3-methylbutyl ester, Isopentyl 2-phenylacetate, 3-Methylbutyl phenylacetate, Phenylacetic acid isoamyl ester, 3-methylbutyl 2-phenylacetate, Isoamyl alpha-toluate, Phenylacetic acid, isopentyl ester, Isopentylphenylacetate, FEMA No. 2081, ACETIC ACID, PHENYL-, ISOPENTYL ESTER, 3-Methylbutyl benzeneacetate, isoamyl phenyl acetate, NSC 60582, UNII-E5RHQ50DDC, E5RHQ50DDC, EINECS 203-012-6, BRN 1951778, Isopentyl alcohol, phenylacetate, iso-Amyl phenylacetate, Phenylacetic acid isopentyl ester, AI3-36555, NSC-60582, DTXSID2044501, FEMA 2081, ISOAMYL PHENYLACETATE [FHFI], ISOAMYL PHENYL ACETATE [FCC], Phenylacetic acid, 3-methylbutyl ester, MFCD00026517, SCHEMBL996081, WLN: 1Y12OV1R, 3-Methylbutyl phenylacetic acid, DTXCID0024501, CHEBI:191542, 3-Methylbutyl 2-phenylacetic acid, NSC60582, phenylacetic acid 3-methylbutyl ester, AKOS015890643, FP55055, AS-75676, NS00012663, P0123, D91902, Q27276901 |
|---|---|
| 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 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)Ccccccc6)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient. 3-Methylbutyl phenylacetate is found in peppermint. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 2-phenylacetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWBQBUWZZBUFHN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-Methylbutyl benzeneacetate, 3-Methylbutyl phenylacetate, Acetic acid, phenyl-, isopentyl ester, Benzeneacetic acid, 3-methylbutyl ester, FEMA 2081, Isoamyl alpha-toluate, Isoamyl phenylacetate, Isopentyl alcohol, phenylacetate, Isopentyl phenylacetate, Isopentylphenylacetate, Phenylacetic acid isoamyl ester, Phenylacetic acid, 3-methylbutyl ester, Phenylacetic acid, isopentyl ester, 3-Methylbutyl phenylacetic acid, 3-Methylbutyl 2-phenylacetic acid, isoamyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl phenylacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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 | -3.286967 |
| Inchi | InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| Smiles | CC(C)CCOC(=O)CC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211