Isobutylbenzene
PubChem CID: 10870
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| Compound Synonyms | ISOBUTYLBENZENE, 538-93-2, (2-Methylpropyl)benzene, Benzene, (2-methylpropyl)-, 2-methylpropylbenzene, 2-Methyl-1-phenylpropane, Benzene, isobutyl-, iso-butylbenzene, 1-Phenyl-2-methylpropane, 1-Phenylisobutane, 2-Phenyl-2-methylpropane, Isobutyl-Benzene, EINECS 208-706-2, FI94T26KGB, NSC 24848, BRN 1852218, DTXSID6027181, CHEBI:43261, NSC-24848, ISOBUTYLBENZENE [MI], CHEMBL195882, DTXCID707181, 4-05-00-01042 (Beilstein Handbook Reference), 28729-54-6, 1-isobutylbenzene, CAS-538-93-2, UNII-FI94T26KGB, i-Butylbenzene, isobutyl benzene, 1Phenylisobutane, Benzene, isobutyl, 2Methylpropylbenzene, MFCD00008936, 1Phenyl2methylpropane, 2Methyl1phenylpropane, 2Phenyl2methylpropane, (2Methylpropyl)benzene, Isobutylbenzene, 99%, 2-methyl-propyl-benzene, Benzene, (2methylpropyl), (2-methyl-1-propyl)benzene, I4B, WLN: 1Y1&1R, BENZENE (2-METHYLPROPYL), 184l, Isobutylbenzene, analytical standard, NSC24848, Tox21_201991, Tox21_303054, BDBM50167954, AKOS000120611, NCGC00249144-01, NCGC00257100-01, NCGC00259540-01, LS-13809, DB-052420, I0097, NS00021200, EN300-21025, Q16912105, Z104486386, 208-706-2 |
|---|---|
| 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 | CCCcccccc6)))))))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 | 78.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KXUHSQYYJYAXGZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (2-methylpropyl)benzene, isobutyl benzene, isobutylbenzene |
| Esol Class | Soluble |
| Compound Name | Isobutylbenzene |
| 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 |
| Inchi | InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(C)CC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554250 - 2. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477