3-Pentanol
PubChem CID: 11428
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| Compound Synonyms | 3-PENTANOL, 584-02-1, Pentan-3-ol, Diethyl carbinol, Pentanol-3, 3-Pentyl alcohol, 1-Ethyl-1-propanol, NSC 8654, EINECS 209-526-7, UNII-X4ELC182I5, (C2H5)2CHOH, BRN 1730964, X4ELC182I5, CHEBI:77519, AI3-24335, NSC-8654, 3-PENTANOL [MI], 3-Pentyl--d5 Alcohol, DTXSID8060400, 4-01-00-01662 (Beilstein Handbook Reference), 144032-75-7, Diethylcarbinol, secPentanol, secAmyl alcohol, 3Pentyl alcohol, Pentanol3, secPentyl alcohol, MFCD00004574, (+-)-2-pentanol, 3-Pentanol, 98%, CHEMBL47100, QSPL 143, WLN: QY2&2, DTXCID5042378, NSC8654, (.+-.)-2-PENTANOL, AKOS000248912, HY-W087988, SB83759, UN 2706, 3-Pentanol, purum, >=98.0% (GC), DA-66569, PD158426, CS-0128838, NS00022425, P0057, EN300-108903, G75794, Q590622 |
|---|---|
| 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))O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 23.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentan-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQIXEPGDORPWBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.387 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.809 |
| Synonyms | (C2H5)2choh, 1-Ethyl-1-propanol, 3-Pentanol, 3-Pentyl alcohol, Diethyl carbinol, Isoamyl alcohol, Pentanol-3, Sec-amyl alcohol, Sec-pentanol, Sec-pentyl alcohol, 3-pentanol, pentan-3-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Pentanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0888 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0888 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 88.15 |
| 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 | -1.0168299999999997 |
| Inchi | InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC(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 |
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FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bragantia Wallichii (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 8. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16666477 - 9. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261 - 10. Outgoing r'ship
FOUND_INto/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 12. Outgoing r'ship
FOUND_INto/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108 - 28. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131 - 29. Outgoing r'ship
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FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916 - 35. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 36. Outgoing r'ship
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