Cyclohexanol
PubChem CID: 7966
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| Compound Synonyms | CYCLOHEXANOL, 108-93-0, Cyclohexyl alcohol, 1-Cyclohexanol, Hexahydrophenol, Hydrophenol, Hydroxycyclohexane, Hexalin, Adronal, Hydralin, Naxol, Adronol, Anol, Cicloesanolo, Cykloheksanol, Phenol, hexahydro-, Cicloesanolo [Italian], Cykloheksanol [Polish], Cyclohexan-1-ol, HSDB 61, CCRIS 5896, NSC 403656, cyclohexyl-alcohol, EINECS 203-630-6, MFCD00003855, UNII-8E7S519M3P, BRN 0906744, DTXSID4021894, CHEBI:18099, AI3-00040, 8E7S519M3P, NSC-403656, DTXCID001894, EC 203-630-6, 4-06-00-00020 (Beilstein Handbook Reference), Cyclohexanol-d11, CXL, Cyclohexanols, Ciclohexanol, Hydroxycyclohexane, NSC 403656, NSC 54711, Naxol, Phenol, hexahydro-, CAS-108-93-0, Cylcohexanol, Cyclohexane, hydroxy-, BDBM5, CYCLOHEXANOL [MI], HEXALIN (ALCOHOL), bmse000431, WLN: L6TJ AQ, CYCLOHEXANOL [HSDB], SCHEMBL5545, MLS001055343, BIDD:ER0291, CHEMBL32010, Cyclohexanol, p.a., 99.0%, Cyclohexanol, analytical standard, HMS3039K08, HY-Y1217, TDA13117, Tox21_201481, Tox21_302803, BBL013186, Cyclohexanol, ReagentPlus(R), 99%, NSC403656, STL163965, AKOS000119038, DB03703, RP10050, NCGC00090982-01, NCGC00090982-02, NCGC00256434-01, NCGC00259032-01, SMR000677941, Cyclohexanol, puriss., >=99.0% (GC), Cyclohexanol, SAJ first grade, >=95.0%, DB-040851, CS-0017198, Cyclohexanol, JIS special grade, >=98.0%, NS00010075, Cyclohexanol, Vetec(TM) reagent grade, 98%, EN300-19310, C00854, Q423282, F0001-0184, Z104473498, 203-630-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCCCCC6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Cyclohexanol, also known as hexahydrophenol or hexalin, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Cyclohexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclohexanol is a camphor, menthol, and phenol tasting compound found in garden tomato (variety), okra, and sweet basil, which makes cyclohexanol a potential biomarker for the consumption of these food products. Cyclohexanol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Cyclohexanol is the organic compound with the formula (CH2)5CHOH. The molecule is related to cyclohexane ring by replacement of one hydrogen atom by a hydroxyl group. This compound exists as a deliquescent colorless solid with a camphor-like odor, which, when very pure, melts near room temperature. Billions of kilograms are produced annually, mainly as a precursor to nylon . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75496, P18507 |
| Iupac Name | cyclohexanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPXRVTGHNJAIIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.635 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.979 |
| Synonyms | Hexahydrophenol, cyclohexanol, cyclohexyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Cyclohexanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2358981999999998 |
| Inchi | InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 |
| Smiles | C1CCC(CC1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698436 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 5. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1212738 - 6. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 10. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ormocarpum Sennoides (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955 - 13. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686 - 14. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731