M-Cresol
PubChem CID: 342
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| Compound Synonyms | m-cresol, 3-methylphenol, 108-39-4, Metacresol, Phenol, 3-methyl-, 3-hydroxytoluene, meta-cresol, 3-cresol, m-methylphenol, m-kresol, m-cresylic acid, 1-hydroxy-3-methylbenzene, m-oxytoluene, m-toluol, m-Hydroxytoluene, meta-cresylic acid, Cresol, m-, m-Kresol [German], m-cresylic, m-Cresole, Caswell No. 261A, 3-methyl phenol, CRESOL, META, 1-Methyl-3-hydroxybenzene, CCRIS 645, FEMA No. 3530, hydroxy-3-methylbenzene, 3methylphenol, Metacresol [USP:BAN], HSDB 1815, 3-methyl-1-hydroxybenzene, UNII-GGO4Y809LO, NSC 8768, Cresol,m-, EINECS 203-577-9, Metacresol (USP), EPA Pesticide Chemical Code 022102, DTXSID6024200, AI3-00136, METACRESOL [II], NSC-8768, METACRESOL [HSDB], M-CRESOL [WHO-DD], METACRESOL [USP-RS], GGO4Y809LO, CHEMBL298312, DTXCID804200, METACRESOL [EP IMPURITY], CHEBI:17231, METACRESOL [EP MONOGRAPH], METACRESOL [USP IMPURITY], EC 203-577-9, METACRESOL [USP MONOGRAPH], m-Cresol, 99%, METACRESOL (II), TOLUENE,3-HYDROXY (META-CRESOL), Metacresol (USP:BAN), Franklin Cresolis, M-KRESOL (GERMAN), AMYLMETACRESOL IMPURITY B [EP IMPURITY], METACRESOL (USP-RS), Metacresol (3-Methylphenol), CRS, Rover's Dog Shampoo, METACRESOL (EP IMPURITY), METACRESOL (EP MONOGRAPH), METACRESOL (USP IMPURITY), METACRESOL (USP MONOGRAPH), meta cresol, Cresol, m-isomer, CAS-108-39-4, AMYLMETACRESOL IMPURITY B (EP IMPURITY), Metacresol, 3-Methylphenol, Amylmetacresol Impurity B, mHydroxytoluene, mMethylphenol, mMethylphenylol, mOxytoluene, mCresole, mCresylic, mKresol, mToluol, 3Hydroxytoluene, mCresylic acid, 3cresol, m-Methylphenylol, Cresol, misomer, metaCresylic acid, 3-methyl-phenol, Phenol, 3methyl, Cresol, m, Celcure Dry Mix (chemicals for wood preserving), Hydroxy3methylbenzene, MFCD00002302, 1Hydroxy3methylbenzene, 1Methyl3hydroxybenzene, 3Methyl1hydroxybenzene, MPCRE), CRESOL (META), M-CRESOL [INCI], bmse000350, m-Cresol (ACGIH:OSHA), Phenol, 3-methyl-(9CI), WLN: QR C1, SCHEMBL10736, m-Cresol, analytical standard, m-Cresol, >=98%, FG, SCHEMBL7410931, m-Cresol, for synthesis, 99%, m-Cresol, reagent grade, 97%, DTXSID00165845, DTXSID10194060, NSC8768, 3-Methylphenol, analytical standard, Tox21_201941, Tox21_302645, 2-TERT-BUTYL-5-METHYL PHENO, BDBM50008548, STL185666, AKOS000119006, CCG-230271, DB01776, USEPA/OPP Pesticide Code: 022102, NCGC00159366-02, NCGC00159366-03, NCGC00159366-04, NCGC00159366-05, NCGC00159366-06, NCGC00256824-01, NCGC00259490-01, TOLUENE,3-HYDROXY (META-CRESOL), AC-14350, BS-23591, m-Cresol, SAJ first grade, >=97.0%, 3-Methylphenol 100 microg/mL in Methanol, m-Cresol [UN2076] [Poison, Corrosive], Mixture of meta and para-cresol (59%:41%, NS00010658, EN300-19428, C01467, D04951, A801870, Q312240, BRD-K22518984-001-01-8, F0001-0167, Z104473820, Flavor and Extract Manufacturers' Association Number 3530, Metacresol, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Ccccccc6)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Phenols |
| Description | Flavouring ingredient. 3-Methylphenol is found in asparagus, tea, and arabica coffee. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P08487, Q92830, P19793, P10828, Q9UBT6, Q16236, n.a., Q03181 |
| Iupac Name | 3-methylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT204 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Toluenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLSSMJSEOOYNOY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -0.771 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 2.035 |
| Synonyms | 1-Hydroxy-3-methylbenzene, 1-Methyl-3-hydroxybenzene, 3-Cresol, 3-Hydroxytoluene, 3-methyl-1-hydroxybenzene, 3-Phenylphenol, Cresol, m-, Cresol, meta, FEMA 3530, Hydroxy-3-methylbenzene, m-Cresol, m-Cresol, 8CI, m-Cresylic acid, m-Hydroxytoluene, m-Kresol, m-Methylphenol, m-Oxytoluene, m-toluol, Meta-cresol, Meta-cresylic acid, Metacresol, Metacresol, USAN, Phenol, 3-methyl-, 3-Methylphenol, 3-Cresol, calcium salt(1:2), 3-Cresol, sodium salt, m-Toluol, cresol, m-, cresol,m-, m-cresol |
| Substituent Name | Nitrotoluene, M-cresol, Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | M-Cresol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 108.14 |
| 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 | -2.300268 |
| Inchi | InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 |
| Smiles | CC1=CC(=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Meta cresols |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698748 - 3. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 6. Outgoing r'ship
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FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042114 - 8. Outgoing r'ship
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FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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