Benzyl methyl ether
PubChem CID: 10869
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| Compound Synonyms | BENZYL METHYL ETHER, (methoxymethyl)benzene, 538-86-3, METHOXYMETHYLBENZENE, Methyl benzyl ether, Benzene, (methoxymethyl)-, Ether, benzyl methyl, alpha-Methoxytoluene, .alpha.-Methoxytoluene, 1-(methoxymethyl)benzene, UNII-F22RLS78BD, F22RLS78BD, NSC 8058, NSC-8058, EINECS 208-705-7, MFCD00025901, AI3-21993, DTXSID5060227, Benzylmethylether, (Methoxymethyl), benzene, benzylmethyl ether, SCHEMBL794, .alpha.-Methylbenzyl ether, Benzyl methyl ether, 98%, SCHEMBL461963, DTXCID0041511, SCHEMBL12305254, BENZYL METHYL ETHER [MI], NSC8058, AAA53886, BBL011461, STL146573, AKOS005720940, CS-W013553, MS-20699, SY049310, DB-052419, B0424, NS00012009, EN300-30846, D88644, A829814, Q27277530, InChI=1/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H, 208-705-7 |
|---|---|
| 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 | COCcccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methoxymethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQKZBCPTCWJTAS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.672 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.882 |
| Synonyms | benzyl methyl ether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Benzyl methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.168368733333333 |
| Inchi | InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| Smiles | COCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 3. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 4. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 5. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933