Pentylbenzene
PubChem CID: 10864
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| Compound Synonyms | Pentylbenzene, 538-68-1, 1-Phenylpentane, Amylbenzene, 1-Pentylbenzene, n-Pentylbenzene, N-AMYLBENZENE, Phenylpentane, Benzene, pentyl-, 1-Phenyl-n-pentane, Pentane, 1-phenyl-, Pentane, phenyl-, pentyl-benzene, n-pentyl benzene, EINECS 208-701-5, NSC 73982, Benzene, n-pentyl-, CCRIS 4103, UNII-5409M6Z67M, AI3-00452, AMYLBENZENE [MI], NSC-73982, 5409M6Z67M, DTXSID6022054, nAmylbenzene, nPentylbenzene, 1Phenylnpentane, 1Phenylpentane, benzene, pentyl, Pentane, 1phenyl, Pentylbenzene, purum, MFCD00009502, Pentylbenzene, 99%, NCIOpen2_000506, DTXCID302054, CHEBI:176693, Pentylbenzene, analytical standard, AAA53868, NSC73982, AKOS009097320, LS-13977, A0449, CS-0128379, NS00032861, EN300-24694, D88261, A829806, Q9545681, Z199507042, 3H2 |
|---|---|
| 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 | CCCCCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Pentylbenzene belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentylbenzene can be found in lovage and wild celery, which makes pentylbenzene a potential biomarker for the consumption of these food products. Pentylbenzene exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.0 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWATWSYOIIXYMA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.62 |
| Rotatable Bond Count | 4.0 |
| State | liquid |
| Logd | 4.141 |
| Synonyms | 1-Phenyl-n-pentane, 1-Phenylpentane, Amylbenzene, Benzene, butylmethyl-, Benzene, n-pentyl-, Benzene, pentyl-, Butyl toluene, Butylmethylbenzene, N-amylbenzene, N-pentylbenzene, Pentane, 1-phenyl-, Pentylbenzene, Phenethylguanidine, Phenylpentane, N-Amylbenzene, 1-phenylpentane, pentylbenzene |
| Esol Class | Soluble |
| Compound Name | Pentylbenzene |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8219801636363635 |
| Inchi | InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 |
| Smiles | CCCCCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1584 - 11. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408