Pentyl phenylacetate
PubChem CID: 98492
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| Compound Synonyms | Amyl phenylacetate, Pentyl phenylacetate, 5137-52-0, pentyl 2-phenylacetate, Benzeneacetic acid, pentyl ester, Amylphenyl acetate, n-Amyl phenylacetate, Acetic acid, phenyl-, pentyl ester, 7ET3LE4BID, EINECS 225-895-7, NSC 46135, NSC-46135, AI3-24154, Phenylacetic Acid Pentyl Ester, DTXSID7063714, Acetic acid, phenyl-, pentyl ester (8CI), UNII-7ET3LE4BID, Amylphenylacetat, MFCD00027272, Phenylacetic Acid Amyl Ester, SCHEMBL539127, Phenylacetic acid, pentyl ester, DTXCID6041006, 2-phenyl-acetic acid pentyl ester, BCP32511, FAA13752, NSC46135, AKOS015890785, AS-56955, DB-051954, A2680, NS00011977, A12588, Q27268169, Amyl phenylacetate, Pentyl 2-phenylacetate, Benzeneacetic acid, pentyl ester, 225-895-7 |
|---|---|
| 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 | CCCCCOC=O)Ccccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-phenylacetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LRVLBFSVAFUOGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Acetic acid, phenyl-, pentyl ester, Acetic acid, phenyl-, pentyl ester (8CI), Amyl phenylacetate, Amylphenyl acetate, Benzeneacetic acid, pentyl ester, N-amyl phenylacetate, Pentyl phenylacetate, Phenylacetic acid pentyl ester, Amyl phenylacetic acid, Acetic acid, phenyl-, pentyl ester (8ci), N-Amyl phenylacetate, Pentyl 2-phenylacetic acid, amyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Pentyl phenylacetate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 |
| Smiles | CCCCCOC(=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 Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Amplifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Polyanthemos (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Viminalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207