1-Ethyl-2-Methylbenzene

PubChem CID: 11903

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Compound Synonyms	1-Ethyl-2-methylbenzene, 2-Ethyltoluene, 611-14-3, O-ETHYLTOLUENE, o-Methylethylbenzene, 1-Methyl-2-ethylbenzene, Toluene, o-ethyl-, ortho-Ethyltoluene, Benzene, 1-ethyl-2-methyl-, 1,2-methylethylbenzene, o-Ethyl methylbenzene, o-Ethyl methyl benzene, Ethyltoluene, 2-ethyl toluene, Ethyltoluene, o-, o-Ethylmethylbenzene, NSC 405731, 2-Methyl-1-ethylbenzene, EINECS 210-255-1, 2-Methylethylbenzene, BRN 1851237, DBX00873SV, DTXSID2050403, CHEBI:34276, AI3-28773, NSC-405731, CHEMBL364233, DTXCID5029477, 4-05-00-00999 (Beilstein Handbook Reference), 2-ethyl-1-methylbenzene, 1-ethyl-2-methyl-benzene, UNII-DBX00873SV, oEthyltoluene, 2Ethyltoluene, Ethyl toluene, alphaMethylxylene, Toluene, oethyl, 2Ethyl toluene, Toluene, ethyl, Toluene, ethyl-, oEthylmethylbenzene, oMethylethylbenzene, 2Methylethylbenzene, oEthyl methylbenzene, 2-ethylmethylbenzene, 1Methyl2ethylbenzene, MFCD00009257, Toluene, ar-ethyl-, oEthyl methyl benzene, Toluene, 2-ethyl-, Benzene, 1ethyl2methyl, 2-Ethyltoluene, 99%, 2-Ethyltoluene 100 microg/mL in Methanol, ALPHA-METHYLXYLENE, BIDD:ER0573, WLN: 2R B1, DTXSID8027876, EINECS 247-093-6, Tox21_303797, BDBM50167949, NSC405731, AKOS015842902, AC-6953, CS-W009542, DS-2369, NCGC00356979-01, CAS-611-14-3, DB-024735, A8492, E0184, NS00002055, Q27115961, 210-255-1, 247-093-6, 611-14-3(2-ethyltoluene)25550-14-5(unspecifiedisomer)622-96-8(4-ethyltoluene)620-14-4(3-ethyltoluene)
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	0.0
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Deep Smiles	CCcccccc6C
Heavy Atom Count	9.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Toluenes
Isotope Atom Count	0.0
Molecular Complexity	76.1
Database Name	cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P00720
Iupac Name	1-ethyl-2-methylbenzene
Prediction Hob	1.0
Class	Benzene and substituted derivatives
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	3.5
Superclass	Benzenoids
Subclass	Toluenes
Gsk 4 400 Rule	True
Molecular Formula	C9H12
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	0.0
Inchi Key	HYFLWBNQFMXCPA-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.3333333333333333
Logs	-3.411
Rotatable Bond Count	1.0
Logd	3.542
Synonyms	1,2-Methylethylbenzene, 1-Methyl-2-ethylbenzene, 2-Ethyltoluene, O-Methylethylbenzene, Ortho-ethyltoluene, 1-Ethyl-2-methylbenzene, O-Ethyltoluene, 1-ethyl-2-methylbenzene
Esol Class	Soluble
Compound Name	1-Ethyl-2-Methylbenzene
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	120.094
Formal Charge	0.0
Monoisotopic Mass	120.094
Hydrogen Bond Acceptor Count	0.0
Molecular Weight	120.19
Gi Absorption	False
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	-3.2364423333333328
Inchi	InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
Smiles	CCC1=CC=CC=C1C
Nring	1.0
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Toluenes

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150. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167
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1-Ethyl-2-Methylbenzene

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Phytochemical Properties

Associated Connections 154

Plant Connections 154