2-Pentanol
PubChem CID: 22386
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| Compound Synonyms | 2-PENTANOL, Pentan-2-ol, 6032-29-7, Methylpropylcarbinol, sec-Amyl alcohol, sec-Pentanol, sec-Pentyl alcohol, 2-Pentyl alcohol, (S)-(+)-2-Pentanol, 2-Hydroxypentane, 1-Methyl-1-butanol, Pentanol-2, Methyl propyl carbinol, alpha-Methylbutanol, 1-Methylbutanol, Methylbutan-1-ol, (+/-)-2-Pentanol, Isoamyl alcohol, secondary, sec-n-Amyl alcohol, FEMA No. 3316, Methyl butanol, n-C3H7CH(OH)CH3, Isoamyl alcohol (primary/secondary, 26635-63-2, CHEBI:77518, s-(+)-2-pentanol, Pentan-2-ol, 2-Pentanol, Pentanol, sec-, 51000-78-3, 04G7050365, Butanol, methyl-, EINECS 227-907-6, BRN 1718819, methylbutanol, methyl-butanol, AI3-37255, MFCD00065952, MFCD00065953, DL-2-Pentanol, racemic 2-pentanol, EINECS 256-810-1, MFCD00004579, UNII-04G7050365, (?)-2-Pentanol, 2-Pentanol, 98%, 2-PENTANOL [MI], EC 700-266-4, (R)-(?)-2-Pentanol, 2-PENTANOL [FHFI], 4-01-00-01656 (Beilstein Handbook Reference), 50858-14-5, Butyl, 1-hydroxy-1-methyl-, CHEMBL45065, 2-Pentanol, analytical standard, 2-Pentanol, >=98%, FG, DTXSID3052721, FEMA 3316, DTXSID401311836, BBL011460, STL146572, AKOS000249483, AKOS022060646, ( inverted exclamation markA)-2-Pentanol, SY045083, DB-016766, NS00007533, P0056, EN300-93564, (+/-)-2-Pentanol, purum, >=98.0% (GC), Q210479, F8881-2971, InChI=1/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H, 33968-72-8 |
|---|---|
| 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 | CCCCO)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in many foodstuffs, e.g. fruits, alcoholic beverages and cheeses. xi-2-Pentanol is found in alcoholic beverages, milk and milk products, and fruits. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 27.1 |
| 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-2-ol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organooxygen compounds |
| Subclass | Secondary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYVLIDXNZAXMDK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.326 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 0.737 |
| Synonyms | Methyl-butanol, 1-Methyl-1-butanol, 1-Methylbutanol, 2-Hydroxypentane, 2-Pentyl alcohol, alpha-Methylbutanol, Methyl propyl carbinol, Methylpropylcarbinol, N-C3H7CH(OH)CH3, Pentanol-2, Sec-amyl alcohol, Sec-N-amyl alcohol, Sec-pentanol, Sec-pentyl alcohol, a-Methylbutanol, Α-methylbutanol, (+/-)-2-pentanol, (R)-(-)-2-Pentanol, (S)-(+)-2-Pentanol, FEMA 3316, Isoamyl alcohol (primary/secondary, Isoamyl alcohol, secondary, Methyl butanol, Methylbutan-1-ol, Pentan-2-ol, Potassium t-amylate, t-Amyl alcohol, Tert-amyl alcohol, 2-Methyl-2-butanol, 2-Pentanol, 2-pentanol, pentan-2-ol |
| Substituent Name | Secondary alcohol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0042299999999997 |
| Inchi | InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 |
| Smiles | CCCC(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 |
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