3-Hexanol
PubChem CID: 12178
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| Compound Synonyms | 3-HEXANOL, 623-37-0, Hexan-3-ol, Ethyl propyl carbinol, 3-Hexyl alcohol, 3-Hexanol (natural), Ethylpropylcarbinol, FEMA No. 3351, EINECS 210-790-0, UNII-I1ZTO95J84, NSC 60708, Hexanol-(3), I1ZTO95J84, CHEBI:88653, FEMA 3351, DL-3-HEXANOL, MFCD00004582, NSC-60708, 3-HEXANOL [FHFI], C2H5CH(OH)C3H7, (+/-)-3-HEXANOL, DTXSID70862314, 3Hexyl alcohol, Hexan3ol, NSC60708, 3Hexanol (natural), 3-Hexanol, 97%, Hexan-3-ol, 3-Hexanol, 3-Hexanol, >=97%, SCHEMBL15033, CHEMBL46678, 3-Hexanol, analytical standard, DTXCID20811099, AKOS009157163, LS-13214, DB-003390, H0132, NS00043276, EN300-107419, F16582, Q83763 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCC))O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-Hexanol occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor. 3-Hexanol is found in many foods, some of which are pepper (c. annuum), red bell pepper, orange bell pepper, and green bell pepper. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 35.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexan-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOCHHNOQQHDWHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.949 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.074 |
| Synonyms | FEMA 3351, 3-Hexyl alcohol, Ethyl propyl carbinol, 3-hexanol, 3-hexen-1-ol*, 3-hexenoi”, 3-hexenol*, hexan-3-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Hexanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 102.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3149973999999998 |
| Inchi | InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 |
| Smiles | CCCC(CC)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476 - 10. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p - 11. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 13. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 14. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741 - 15. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 16. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975