2-Methylanisole
PubChem CID: 33637
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| Compound Synonyms | 2-Methylanisole, 578-58-5, 1-Methoxy-2-methylbenzene, o-Methylanisole, 2-Methoxytoluene, o-Cresol methyl ether, o-Methoxytoluene, o-Cresyl methyl ether, Anisole, o-methyl-, BENZENE, 1-METHOXY-2-METHYL-, 2-Methylmethoxybenzene, Methyl o-cresyl ether, Methyl o-tolyl ether, 1-methoxy-2-methyl-benzene, o-Methylanisol, Methyl-o-cresol, o-methyl anisole, Methoxytoluene, o-, FEMA No. 2680, Methyl o-methylphenyl ether, NSC 6253, O-Methyl-Anisole, ortho-methylanisole, UNII-09G73SL17K, FEMA 2680, 09G73SL17K, NSC-6253, EINECS 209-426-3, MFCD00008373, AI3-23983, O-METHYLANISOLE [FHFI], DTXSID9060368, CHEBI:141702, methylanisole, oMethylanisole, 2Methoxytoluene, Anisole, omethyl, o-methoxy toluene, Methoxytoluene, o, Methyl otolyl ether, 2Methylmethoxybenzene, Methyl ocresyl ether, oCresol methyl ether, oCresyl methyl ether, 1Methoxy2methylbenzene, 2-Methylanisole, 99%, Benzene, 1methoxy2methyl, Anisole, O-methyl-(8ci), SCHEMBL82813, Anisole, o-methyl- (8CI), DTXCID3042261, SCHEMBL13322151, 2-Methylanisole, >=99%, FG, NSC6253, 2-Methylanisole, analytical standard, AKOS008947861, HY-W027751, PS-6207, DA-49439, PD158359, CS-0071775, M0150, NS00019733, EN300-41266, G15159, A831642, Q17267204, Z53834601, F0001-1506, 209-426-3 |
|---|---|
| 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 | COcccccc6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenol ethers |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-2-methylbenzene |
| Prediction Hob | 1.0 |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTFKRVXLBCAIOZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.697 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.637 |
| Synonyms | 1-Methoxy-2-methyl-benzene, 1-Methoxy-2-methylbenzene, 2-Methoxytoluene, 2-Methylanisole, 2-Methylmethoxybenzene, Anisole, o-methyl-, Anisole, o-methyl- (8CI), Benzene, 1-methoxy-2-methyl-, FEMA 2680, Methoxytoluene, o-, Methyl o-cresyl ether, Methyl o-methylphenyl ether, Methyl o-tolyl ether, Methyl-o-cresol, O-cresol methyl ether, O-cresyl methyl ether, O-methoxytoluene, O-Methyl-anisole, O-methylanisol, o-Methylanisole, Methyl O-cresyl ether, Methyl O-tolyl ether, O-Cresol methyl ether, O-Cresyl methyl ether, O-Methoxytoluene, O-Methylanisole, Anisole, O-methyl- (8ci), Methyl O-methylphenyl ether, Methyl-O-cresol, O-Methylanisol, 2-methyl-anisol, 2-methylanisole, o-methylanisole |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2-Methylanisole |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7509687333333335 |
| Inchi | InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 |
| Smiles | CC1=CC=CC=C1OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699120 - 4. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862074 - 5. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862077 - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895213