2-Ethyl-4-methylphenol

PubChem CID: 77462

Connections displayed (default: 10).

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Compound Synonyms	2-Ethyl-4-methylphenol, 2-Ethyl-p-cresol, 3855-26-3, p-Cresol, 2-ethyl-, Phenol, 2-ethyl-4-methyl-, 2-ethyl-4-methyl-phenol, EINECS 223-361-8, UNII-L4679W99NC, L4679W99NC, 2-Ethyl-p-cresol, 8CI, DTXSID30191879, SCHEMBL1023280, DTXCID20114370, CHEBI:196447, DAA85526, 2-Ethyl-4-methylphenol, AldrichCPR, AKOS022633580, MB23622, DB-251501, CS-0237326, NS00030412, EN300-182300, Q27282679, 223-361-8
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	CCcccC)ccc6O
Heavy Atom Count	10.0
Classyfire Class	Phenols
Description	Constituent of coffee and hops. 2-Ethyl-4-methylphenol is found in cereals and cereal products and coffee and coffee products.
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Cresols
Isotope Atom Count	0.0
Molecular Complexity	101.0
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-ethyl-4-methylphenol
Prediction Hob	1.0
Class	Phenols
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	2.7
Superclass	Benzenoids
Subclass	Cresols
Gsk 4 400 Rule	True
Molecular Formula	C9H12O
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	0.0
Inchi Key	AVVVXUXMKWPKAJ-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.3333333333333333
Logs	-2.053
Rotatable Bond Count	1.0
Logd	2.942
Synonyms	2-Ethyl-4-methyl-phenol, 2-Ethyl-p-cresol, 2-Ethyl-p-cresol, 8CI, p-Cresol, 2-ethyl-, Phenol, 2-ethyl-4-methyl-, 2-Ethyl-P-cresol, 2-Ethyl-P-cresol, 8ci, 2-ethyl-4-methylphenol
Esol Class	Soluble
Functional Groups	cO
Compound Name	2-Ethyl-4-methylphenol
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	-2.7823028
Inchi	InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3
Smiles	CCC1=C(C=CC(=C1)C)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Para cresols

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56. Outgoing r'ship FOUND_IN to/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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75. Outgoing r'ship FOUND_IN to/from Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644074
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2-Ethyl-4-methylphenol

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Phytochemical Properties

Associated Connections 167

Plant Connections 167