Isopentylbenzene
PubChem CID: 16294
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| Compound Synonyms | Isoamylbenzene, Isopentylbenzene, 2049-94-7, (3-METHYLBUTYL)BENZENE, Benzene, (3-methylbutyl)-, 3-methylbutylbenzene, Benzene, isopentyl-, 1-Phenyl-3-methylbutane, 2-Methyl-4-phenylbutane, 3-Methyl-1-phenylbutane, D6FF9OY109, EINECS 218-075-5, NSC-62142, UNII-D6FF9OY109, DTXSID30174465, NSC 62142, iso-Pentylbenzene, Isoamylbenzol, NSC62142, MFCD00008948, 3-methyl-butyl-benzene, Benzene,(3-methylbutyl)-, Isopentylbenzene, >=97.0%, DTXCID8096956, CAA04994, AKOS005216204, DB-045246, CS-0204895, M0656, NS00026646, EN300-20073, D91368, 218-075-5 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.2 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C11H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNXIYYFOYIUJIW-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.66 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.318 |
| Compound Name | Isopentylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.051780163636364 |
| Inchi | InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(C)CCC1=CC=CC=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all