Isobutyl phenylacetate
PubChem CID: 60998
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| Compound Synonyms | Isobutyl phenylacetate, 102-13-6, Isobutyl 2-phenylacetate, 2-Methylpropyl phenylacetate, BENZENEACETIC ACID, 2-METHYLPROPYL ESTER, Phenylacetic Acid Isobutyl Ester, Isobutyl phenylethanoate, 2-methylpropyl 2-phenylacetate, Phenylacetic acid, isobutyl ester, Isobutyl alpha-toluate, Acetic acid, phenyl-, isobutyl ester, Iphaneine, 2-Methylpropyl benzeneacetate, FEMA No. 2210, Isobutyl .alpha.-toluate, NSC 6602, CCRIS 7324, EINECS 203-007-9, UNII-2QK898564G, AI3-01969, Iso-Butyl Phenylacetate, NSC-6602, 2QK898564G, Phenylacetic acid, 2-methylpropyl ester, DTXSID6051512, Acetic acid, phenyl-, isobutyl ester (6CI,8CI), ISOBUTYL PHENYLACETATE [FCC], ISOBUTYL PHENYLACETATE [FHFI], Eglantine, Phenysol, FEMA 2210, isobutylphenylacetat, MFCD00026482, SCHEMBL769363, 2-Methyl propyl phenyl acetate, DTXCID7030060, NSC6602, CHEBI:179899, AAA10213, AKOS015899655, phenylacetic acid 2-methylpropyl ester, DS-6363, Isobutyl phenylacetate, >=98%, FCC, FG, NS00012686, P0124, D91903, Q27255482, 203-007-9 |
|---|---|
| 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 | CCCOC=O)Ccccccc6))))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl 2-phenylacetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RJASFPFZACBKBE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Methyl propyl phenyl acetate, 2-Methylpropyl benzeneacetate, 2-Methylpropyl phenylacetate, Acetic acid, phenyl-, isobutyl ester, Acetic acid, phenyl-, isobutyl ester (6CI,8CI), Benzeneacetic acid, 2-methylpropyl ester, Eglantine, FEMA 2210, Iphaneine, Isobutyl &alpha, -toluate, Isobutyl alpha-toluate, Isobutyl phenylacetate, Isobutyl phenylethanoate, Phenylacetic acid, 2-methylpropyl ester, Phenylacetic acid, isobutyl ester, Phenysol, Succinanilic acid, 2-Methylpropyl phenylacetic acid, Acetic acid, phenyl-, isobutyl ester (6ci,8ci), 2-Methylpropyl 2-phenylacetic acid, isobutyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobutyl phenylacetate |
| Kingdom | Organic compounds |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| 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 |
| Inchi | InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(C)COC(=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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.782477