Benzyl ethyl ether
PubChem CID: 10873
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| Compound Synonyms | (Ethoxymethyl)benzene, Benzyl ethyl ether, 539-30-0, Ethyl benzyl ether, Ethoxymethylbenzene, Benzyl ethyl oxide, Benzene, (ethoxymethyl)-, Ether, benzyl ethyl, FEMA No. 2144, UNII-5Y0D90XR7K, ethoxymethyl-benzene, MFCD00039903, 5Y0D90XR7K, (ethoxymethyl)-Benzene, NSC 8066, NSC-8066, EINECS 208-714-6, (Ethoxymethyl)benzene, 9CI, Ether, benzyl ethyl (8CI), AI3-02270, BENZYL ETHYL ETHER [MI], DTXSID4060230, FEMA 2144, BENZYL ETHYL ETHER [FHFI], ethylbenzyl ether, (Ethoxymethyl)benzene #, SCHEMBL16478, DTXCID9041526, NSC8066, CHEBI:192179, AKOS005267098, CS-W018329, HY-W017613, AS-48266, SY107805, DB-052428, NS00022331, F30115, Q27263024, 208-714-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in cocoa. Flavouring agent. Benzyl ethyl ether is found in cocoa and cocoa products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethoxymethylbenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Subclass | Benzylethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AXPZDYVDTMMLNB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (Ethoxymethyl)-benzene, (ethoxymethyl)benzene, (Ethoxymethyl)benzene, 9CI, Benzene, (ethoxymethyl)-, Benzyl ethyl oxide, Ether, benzyl ethyl, Ether, benzyl ethyl (8CI), Ethoxymethyl-benzene, Ethyl benzyl ether, FEMA 2144, (Ethoxymethyl)benzene, (Ethoxymethyl)benzene, 9ci, Ether, benzyl ethyl (8ci), (ethoxymethyl)benzene, benzyl ethyl ether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Benzyl ethyl ether |
| Kingdom | Organic compounds |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| 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/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| Smiles | CCOCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylethers |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697881 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933