tert-Butylbenzene
PubChem CID: 7366
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | tert-Butylbenzene, 98-06-6, T-BUTYLBENZENE, 2-Methyl-2-phenylpropane, Benzene, (1,1-dimethylethyl)-, Pseudobutylbenzene, Phenyltrimethylmethane, Trimethylphenylmethane, Benzene, tert-butyl-, Dimethylethylbenzene, 1,1-Dimethylethylbenzene, tertiary-Butylbenzene, (1,1-dimethylethyl)benzene, Butylbenzene, tert-, NSC 6557, HSDB 5315, t-butyl benzene, UNII-M1R2NME7S2, EINECS 202-632-4, M1R2NME7S2, DTXSID3047138, AI3-00118, NSC-6557, MFCD00008816, DTXCID1027138, Dimethylethylbenzene (VAN), tert-butyl benzene, tert.butylbenzene, 4-t-butylbenzene, tert-butyl-benzene, t-BuPh, Benzene, t-butyl-, tert-Butylbenzene, 99%, 1,1-Dimethylethyl-benzene, TERTIARY BUTYLBENZENE, T-BUTYLBENZENE [HSDB], TERT-BUTYLBENZENE [MI], CHEMBL1797277, NSC6557, STR09192, Tox21_300540, STL264211, tert-Butylbenzene, analytical standard, AKOS000120008, WLN: 1X1 & 1 & R, CAS-98-06-6, NCGC00248088-01, NCGC00254436-01, DB-057706, B0715, NS00020550, S0661, EN300-20500, A845799, Q20950424, F1908-0117, Z104478422, InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H, 202-632-4, I7E |
|---|---|
| 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)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tert-butylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTZKOQUCBOVLHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.127 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.819 |
| Synonyms | benzene, tert-butyl, tert-butyl benzene |
| Esol Class | Soluble |
| Compound Name | tert-Butylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| 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 | -3.6394764 |
| Inchi | InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 |
| Smiles | CC(C)(C)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090404 - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all