3-Methylpentan-2-ol
PubChem CID: 11261
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| Compound Synonyms | 3-METHYL-2-PENTANOL, 3-Methylpentan-2-ol, 565-60-6, 3-Methyl-4-pentanol, 2-Pentanol, 3-methyl-, 2-hydroxy-3-methylpentane, Threo-3-methylpentan-2-ol, 3-Methyl-pentan-2-ol, EINECS 209-281-6, NSC 92741, CHEBI:77520, ZXNBBWHRUSXUFZ-UHFFFAOYSA-, DTXSID80862204, 1502-93-8, NSC92741, sec-Butyl methyl carbinol, SCHEMBL26336, 3-Methyl-2-pentanol, 99%, 2-Pentanol, 3-methyl-(8CI), DTXCID50811002, MFCD00004528, NSC-92741, AKOS009156539, 2-Pentanol, 3-methyl-(8CI)(9CI), CS-0234266, M0850, NS00042796, D91394, EN300-140258, Q3278289, 209-281-6 |
|---|---|
| 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))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-methylpentan-2-ol, also known as 2-hydroxy-3-methylpentane, 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). 3-methylpentan-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-2-ol can be found in tea, which makes 3-methylpentan-2-ol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentan-2-ol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Inchi Key | ZXNBBWHRUSXUFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Pentanol, 3-methyl-, 2-Pentanol, 3-methyl- (8CI)(9CI), 3-Methyl-2-pentanol, 3-Methyl-4-pentanol, 3-Methylpentan-2-ol, Sec-butyl methyl carbinol, Sec-butyl methylcarbinol, Threo-3-methylpentan-2-ol, 2-Hydroxy-3-methylpentane, 3-methyl-2-pentanol, 3-methyllpentan-2-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Methylpentan-2-ol |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3 |
| Smiles | CCC(C)C(C)O |
| 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 Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676 - 3. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063 - 4. 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 - 5. 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 - 6. 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 - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240