2-Hexanol
PubChem CID: 12297
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| Compound Synonyms | 2-HEXANOL, hexan-2-ol, 626-93-7, 2-Hydroxyhexane, 2-Hexyl Alcohol, (+/-)-2-Hexanol, Butyl methyl carbinol, MFCD00004585, n-C4H9CH(OH)CH3, 9CDT0V6T4P, 54972-97-3, CHEBI:88370, NSC-3706, 2-Hexanol, (S)-, Hexan-2-ol, 2-Hexanol, 69203-06-1, sec-Hexanol, s-(+)-2-hexanol, Pentanol, methyl-, n-Butylmethylcarbinol, 1-Pentanol, methyl-, NSC 3706, EINECS 210-971-4, BRN 1718996, 2-aHexanol, n-Hexan-2-ol, Hexanol-(2), (RS)-2-hexanol, 2-Hexanol, 99%, METHYLBUTYLCARBINOL, DL-HEXAN-2-OL, UNII-9CDT0V6T4P, 2-Hexanol, >=98%, SCHEMBL15074, 37769-60-1, 4-01-00-01708 (Beilstein Handbook Reference), CHEMBL45425, 1-PENTANOL , METHYL-, 2-Hexanol, analytical standard, 2-Hexanol, (.+/-.)-, DTXSID30893088, NSC3706, LMFA05000467, AKOS009156480, (+/-)-1-METHYL-1-PENTANOL, BS-22913, DB-016694, DB-323114, H0131, NS00012563, EN300-107421, Q77003, 20281-86-1 |
|---|---|
| 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 | CCCCCO)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-hexanol, also known as hexan-2-ol, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-hexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-hexanol is a chemical and winey tasting compound and can be found in a number of food items such as safflower, green bell pepper, pepper (c. frutescens), and red bell pepper, which makes 2-hexanol a potential biomarker for the consumption of these food products. 2-hexanol can be found primarily in saliva. 2-hexanol exists in all eukaryotes, ranging from yeast to humans. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into two different enantiomers . |
| 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-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNVRIHYSUZMSGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.913 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.306 |
| Synonyms | 2-Hexanol, 2-Hexyl alcohol, N-butylmethylcarbinol, n-Hexan-2-ol, Hexan-2-ol, 2-hexanol, hexan-2-ol, hexane-2-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2-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 | -1.3842974 |
| Inchi | InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 |
| Smiles | CCCCC(C)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 Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698417 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 3. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476 - 9. 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 - 10. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 12. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609 - 13. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063 - 14. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 15. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905 - 16. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 17. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all