2-Methylpentan-2-ol
PubChem CID: 11543
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| Compound Synonyms | 2-METHYL-2-PENTANOL, 2-Methylpentan-2-ol, 590-36-3, 2-Pentanol, 2-methyl-, 2-Hydroxy-2-methylpentane, 1,1-Dimethylbutanol, 2-Methyl-2-hydroxypentane, UNII-HU2SO831KP, HU2SO831KP, Methyl-2 pentanol-2, Dimethyl propyl carbinol, NSC 8686, NSC-8686, EINECS 209-681-0, 1,1-dimethyl-1-butanol, UN2560, 4-METHYL-4-PENTANOL, DTXSID4060440, 2-METHYL-2-AMYL ALCOHOL, 4-HYDROXY-4-METHYLPENTANE, UN 2560, DIMETHYLPROPYLCARBINOL, 2Metil2pentanol, 2Methylpentan2ol, Methyl2pentanol2, 2Pentanol, 2methyl, 2Hydroxy2methylpentane, 2-methyl-pentan-2-ol, SCHEMBL12496, 2-Methyl-2-pentanol, 99%, 2-Methylpentan-2-ol [UN2560] [Flammable liquid], CHEMBL450417, 2Metil2pentanol (Spanish DOT), Methyl2pentanol2 (French DOT), DTXCID7042514, NSC8686, MFCD00004485, AKOS009156538, DB-360270, M1178, NS00021232, EN300-61549, D91458, Q3278296, Z449374450, 209-681-0 |
|---|---|
| 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 | 2-methylpentan-2-ol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2-methylpentan-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-methylpentan-2-ol is a pungent tasting compound and can be found in a number of food items such as red bell pepper, pepper (c. annuum), orange bell pepper, and apple, which makes 2-methylpentan-2-ol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 48.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentan-2-ol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Inchi Key | WFRBDWRZVBPBDO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Synonyms | 1,1-Dimethylbutanol, 2-Hydroxy-2-methylpentane, 2-Methyl-2-hydroxypentane, 2-Methyl-2-pentanol, 2-Methylpentan-2-ol, Dimethyl propyl carbinol, 2-methyl pentan-2-ol, 2-methyl-2- pentanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 |
| Smiles | CCCC(C)(C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all