4-Methyl-1-pentanol
PubChem CID: 12296
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| Compound Synonyms | 4-METHYL-1-PENTANOL, 4-Methylpentan-1-ol, 626-89-1, Isohexanol, 4-Methylpentanol, Isohexyl alcohol, 2-Methyl-5-pentanol, 1-Pentanol, 4-methyl-, iso-Hexanol, Pentanol, 4-methyl-, 4-Methyl-pentan-1-ol, 1320-98-5, EINECS 210-969-3, NSC 91492, BRN 1731303, X796XFP7D4, DTXSID0044313, CHEBI:63910, AI3-38564, MFCD00002962, NSC-91492, 4-METHYLAMYL ALCOHOL, DTXCID608683, 4-01-00-01721 (Beilstein Handbook Reference), UNII-X796XFP7D4, 4-Methyl-1-pentanol, Anglamol 6085U, NSC 91492, iso-Hexanol, , Pentanol, 4methyl, NSC91492, SCHEMBL23739, 4-Methyl-1-pentanol, 97%, 1-Pentanol, 4-methyl-(9CI), CHEMBL2260955, DTXCID301515857, DTXSID201030787, BCP06801, Tox21_301292, GEO-01904, LMFA05000541, AKOS000120019, CS-W007511, FI24678, HY-W007511, NCGC00257551-01, CAS-626-89-1, CS-17323, SY016761, DB-073173, M0775, NS00022562, EN300-19997, F20439, 4-Methyl-1-pentanol, Anglamol 6085U, NSC 91492, Q3278329, 210-969-3 |
|---|---|
| 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 | OCCCCC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 33.2 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentan-1-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCWGTDULNUVNBN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.278 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.702 |
| Synonyms | 2-Methyl-5-pentanol, 4-Methyl-1-pentanol, 4-Methylpentanol, Iso-hexanol, Isohexyl alcohol, 4-Methylpentan-1-ol, Isohexanol, 4-methyl-1-pentanol, pentan-1-ol,4-methyl |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 4-Methyl-1-pentanol |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.2771974 |
| Inchi | InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 |
| Smiles | CC(C)CCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 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 Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Machilus Gamblei (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698500 - 10. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617 - 11. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16422497 - 12. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035 - 13. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all