4-Ethyltoluene
PubChem CID: 12160
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| Compound Synonyms | 4-Ethyltoluene, 622-96-8, 1-Ethyl-4-methylbenzene, P-ETHYLTOLUENE, Benzene, 1-ethyl-4-methyl-, Toluene, p-ethyl-, 4-Methylethylbenzene, p-Ethylmethylbenzene, p-Methylethylbenzene, 1-Methyl-4-ethylbenzene, para-Ethyltoluene, Ethyltoluene, p-, 1-Ethyl-4-methyl-benzene, NSC 74177, EINECS 210-761-2, G6JY83VLB5, CCRIS 8525, DTXSID9029194, AI3-28772, 1,4-methylethylbenzene, MFCD00009263, NSC-74177, UNII-G6JY83VLB5, Benzene, 1-methyl-4-ethyl-, CHEMBL195384, DTXCID409194, pEthyltoluene, p-ethyl toluene, Toluene, pethyl, pEthylmethylbenzene, pMethylethylbenzene, 4Methylethylbenzene, 1Ethyl4methylbenzene, 1Methyl4ethylbenzene, Benzene, 1ethyl4methyl, 4-ethyl-1-methylbenzene, 4-Ethyltoluene 100 microg/mL in Methanol, para-ethyl-methyl-benzene, WLN: 2R D1, 1-ETHYL 4-METHYL BENZENE, NSC74177, Tox21_200472, BDBM50167943, 4-Ethyltoluene, >=95.0% (GC), AKOS015889277, 4-Ethyltoluene, technical grade, 90%, NCGC00248643-01, NCGC00258026-01, AC-22323, CAS-622-96-8, SY035727, DB-073085, E0186, NS00002700, A26230, EN300-220464, F14879, Q24300547, Z1255434762 |
|---|---|
| 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 | CCcccccc6))C |
| 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 | 68.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720 |
| Iupac Name | 1-ethyl-4-methylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRLPEMVDPFPYPJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.683 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.497 |
| Synonyms | 1-ethyl-4-methylbenzene |
| Esol Class | Soluble |
| Compound Name | 4-Ethyltoluene |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2994423333333334 |
| Inchi | InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 |
| Smiles | CCC1=CC=C(C=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182 - 2. Outgoing r'ship
FOUND_INto/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758 - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all