Methyl phenethyl ether
PubChem CID: 19089
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| Compound Synonyms | (2-Methoxyethyl)benzene, 3558-60-9, 2-Phenylethyl methyl ether, Methyl phenethyl ether, 2-methoxyethylbenzene, Benzene, (2-methoxyethyl)-, Phenylethyl methyl ether, Kewda ether, Methyl phenylethyl ether, Methyl phenethyl oxide, ETHER, METHYL PHENETHYL, Kedwa ether, Methyl 2-phenethyl ether, 1-Methoxy-2-phenylethane, Phenethyl methyl ether, 2-Phenethyl methyl ether, FEMA No. 3198, chrysanthemum oxide, NSC 81229, EINECS 222-619-7, BRN 1857538, 40356-59-0, MFCD00025912, NSC-81229, 79089Z2R3S, .beta.-Phenylethyl methyl ether, DTXSID1052032, EC 222-619-7, 4-06-00-03069 (Beilstein Handbook Reference), METHYL PHENETHYL ETHER [FHFI], UNII-79089Z2R3S, methylphenethylether, 2-methoxy-ethyl-benzene, phenyl ethyl methyl ether, Methyl phenyl ethyl ether, (2-methoxyethyl)-Benzene, SCHEMBL58391, beta-Phenylethyl methyl ether, (2-Methoxyethyl)benzene, 9CI, SCHEMBL5733114, CHEMBL4528537, DTXCID9030599, FEMA 3198, CHEBI:196450, DAA55860, NSC81229, AKOS000121418, BS-22478, SY053300, CS-0206194, NS00005116, P1263, EN300-21206, Q27266701, Z104494216, 222-619-7 |
|---|---|
| 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 | COCCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient. Isolated from the famine food Pandanus odoratissimus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxyethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQLYXIUHVFRXLT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.656 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.329 |
| Synonyms | (2-Methoxyethyl)-benzene, (2-Methoxyethyl)benzene, 9CI, &beta, -phenylethyl methyl ether, 1-Methoxy-2-phenylethane, 2-methoxy-ethyl-benzene, 2-Phenethyl methyl ether, 2-Phenylethyl methyl ether, Benzene, (2-methoxyethyl)-, beta-Phenylethyl methyl ether, Ether, methyl phenethyl, FEMA 3198, Kedwa ether, Kewda ether, Methyl 2-phenethyl ether, Methyl phenethyl ether, Methyl phenethyl oxide, Methyl phenyl ethyl ether, Methyl phenylethyl ether, Phenethyl methyl ether, Phenylethyl methyl ether, (2-Methoxyethyl)benzene, 9ci, 2-Methoxy-ethyl-benzene, 2-phenethyl methyl ether, 2-phenyl ethyl methyl ether, 2-phenylethyl methyl ether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Methyl phenethyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.3227028 |
| Inchi | InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
| Smiles | COCCC1=CC=CC=C1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700693 - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all