Sec-Butylbenzene
PubChem CID: 8680
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| Compound Synonyms | SEC-BUTYLBENZENE, 135-98-8, 2-Phenylbutane, (1-Methylpropyl)benzene, 1-sec-butylbenzene, Benzene, (1-methylpropyl)-, Benzene, sec-butyl-, Secondary butylbenzene, butan-2-ylbenzene, s-Butylbenzene, HSDB 7212, UNII-B70I0RSX3J, NSC 8466, EINECS 205-227-0, m-Ethylethylbenzene, B70I0RSX3J, BRN 1903902, DTXSID2022333, (Butan-2-yl)benzene, CHEBI:35097, AI3-00121, NSC-8466, BUTAN-2-YLBENZOL, BUTYLBENZENE, SEC-, .alpha.-methylpropylbenzene, SEC-BUTYLBENZENE [MI], DTXCID902333, SEC-BUTYLBENZENE [HSDB], 1-(sec-Butyl)-3-methylbenzene, (+/-)-SEC-BUTYLBENZENE, 2-05-00-00319 (Beilstein Handbook Reference), UN 2709, secbutylbenzene, ec-Butylbenzene, 2Phenylbutane, 36383-15-0, 2-phenyl butane, sec-butyl benzene, Benzene, secbutyl, Sec-Butyl-Benzene, MFCD00009329, (1Methylpropyl)benzene, alpha-methylpropylbenzene, 1-methyl-propyl-benzene, Benzene, (1methylpropyl), sec-Butylbenzene, >=99%, CHEMBL27516, NSC8466, WLN: 2Y1 & R, EINECS 270-126-0, Tox21_303828, sec-Butylbenzene, analytical standard, UN2709, AKOS000120879, AKOS022179304, NCGC00356966-01, CAS-135-98-8, DB-312361, B0714, NS00002836, S0663, EN300-20464, EC 270-126-0, N11903, Q27116415, F0001-0456, InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H, 205-227-0 |
|---|---|
| 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 | 80.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butan-2-ylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZJMWRROPUADPEA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (1-methylpropyl)benzene |
| Esol Class | Soluble |
| Compound Name | Sec-Butylbenzene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 |
| Smiles | CCC(C)C1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477