Phenethyl octanoate
PubChem CID: 229888
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| Compound Synonyms | Phenethyl octanoate, 2-Phenylethyl octanoate, 5457-70-5, 2-Phenethyl octanoate, Octanoic acid, phenethyl ester, Octanoic acid, 2-phenylethyl ester, Phenylethyl octanoate, Phenethyl caprylate, Phenylethyl caprylate, 2-Phenylethyl caprylate, 2-Phenylethyl n-Octanoate, Phenylethyl n-octanoate, FEMA No. 3222, UNII-89J4RI53EZ, 89J4RI53EZ, Fema3222, EINECS 226-718-6, NSC 23950, NSC-23950, 2-Phenylethyl-n-octanoate, 2-Phenyl ethyl-N-octanoate, AI3-31010, Octanoic acid phenylethyl ester, DTXSID4063909, Octanoic acid phenyl ethyl ester, FEMA 3222, PHENETHYL OCTANOATE [FHFI], .BETA.-PHENYLETHYL OCTANOATE, Octanoic acid,2-phenylethyl ester, Benzylcarbinyl octanoate, MFCD00209536, starbld0009585, 2-Phenylethyl octanoic acid, Phenethyl octanoate, >=99%, SCHEMBL873938, DTXCID8041749, BETA-PHENYLETHYL OCTANOATE, CHEBI:171699, NSC23950, AS-87389, DB-327113, NS00022350, P2741, F87484, Q27270047, 226-718-6 |
|---|---|
| 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 | CCCCCCCC=O)OCCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in wine and spirits |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H24O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ASETYIALRXDVDF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2-Phenethyl octanoate, 2-Phenyl ethyl-n-octanoate, 2-Phenylethyl octanoate, FEMA 3222, Octanoic acid phenyl ethyl ester, Octanoic acid, 2-phenylethyl ester, Octanoic acid, phenethyl ester, Phenethyl caprylate, Phenethyl octanoate, Phenylethyl n-octanoate, Phenylethyl octanoate, 2-Phenylethyl octanoic acid, 2-Phenyl ethyl-N-octanoate, Phenylethyl N-octanoate, 2-phenyl ethyl-n-octanoate, phenylethyl octanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl octanoate |
| Kingdom | Organic compounds |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| 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/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 |
| Smiles | CCCCCCCC(=O)OCCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108 - 2. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331