1-Hexen-3-Ol
PubChem CID: 20928
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-HEXEN-3-OL, Hex-1-en-3-ol, 4798-44-1, Propylvinylcarbinol, 3-Hydroxy-1-hexene, 1-Vinylbutanol, Propyl vinyl carbinol, 1-Vinylbutan-1-ol, 1-Hexene-3-ol, FEMA No. 3608, EINECS 225-355-0, NSC 89701, UNII-Q5O8U05965, AI3-28612, MFCD00004581, NSC-89701, Q5O8U05965, 1-PROPYLALLYL ALCOHOL, DTXSID1022219, 1-HEXEN-3-OL [FHFI], BVOSSZSHBZQJOI-UHFFFAOYSA-, (+/-)-1-HEXEN-3-OL, 1-HEXEN-3-OL, (+/-)-, Vinyl propyl carbinol, (3S)-1-hexen-3-ol, Hexen-3-ol, 1-Hexen-3-ol, 98%, SCHEMBL187270, DTXCID502219, CHEMBL2270634, FEMA 3608, CHEBI:173346, 1-Hexen-3-ol, analytical standard, NSC89701, AKOS009158911, LS-13174, SY048915, 1-Hexen-3-ol, >=98%, stabilized, FG, DB-019198, CS-0188333, H0659, NS00012566, D90922, EN300-227125, 1-Hexen-3-ol stabilized with 0.1% alpha tocopherol, Q27287030 |
|---|---|
| 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 | CCCCC=C))O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. 1-Hexen-3-ol is found in tea, lemon, and corn. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 50.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-1-en-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVOSSZSHBZQJOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.651 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.18 |
| Synonyms | FEMA 3608, Hexen-3-ol, Propyl vinyl carbinol, 1-hexen-3-ol, hexen-3-ol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 1-Hexen-3-Ol |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1890982 |
| Inchi | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 |
| Smiles | CCCC(C=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 Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643504 - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699721 - 7. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676 - 9. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712039 - 10. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1053 - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698489 - 12. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063 - 13. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 14. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 15. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 16. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150218 - 17. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463 - 18. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698383 - 19. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all