3-methyl-3-Pentanol
PubChem CID: 6493
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| Compound Synonyms | 3-METHYL-3-PENTANOL, 77-74-7, 3-Methylpentan-3-ol, 3-Pentanol, 3-methyl-, Methyldiethylcarbinol, Methyldiaethylcarbinol, Methyldiaethylcarbinol [German], 3-Methyl-pentanol-(3), 3-Methyl-pentanol-(3) [German], EINECS 201-053-4, SR4551FEKB, NSC 75837, 2-ethyl-2-butanol, BRN 1731456, 3-methyl-pentan-3-ol, NSC-75837, DTXSID0021755, 3-HYDROXY-3-METHYLPENTANE, 3-METHYL-3-PENTYL ALCOHOL, 4-01-00-01723 (Beilstein Handbook Reference), 1-ETHYL-1-METHYL-1-PROPANOL, Diethyl methyl carbinol, 3Methylpentan3ol, Diethylmethylcarbinol, 3Methylpentanol(3), 3Pentanol, 3methyl, MFCD00004483, Methyl-3 pentanol-3, UNII-SR4551FEKB, SCHEMBL23931, 3-Methyl-3-pentanol, 99%, CHEMBL506184, DTXCID001755, FRDAATYAJDYRNW-UHFFFAOYSA-, NSC75837, LMFA05000537, 3-Methyl-3-pentanol, >=98%, FG, AKOS009158982, BS-22307, FM159432, DB-003415, M0387, NS00022781, EN300-75688, F16452, A839180, Q3278336, Z449374480, InChI=1/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3, 201-053-4 |
|---|---|
| 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)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-methylpentan-3-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 ). Thus, 3-methylpentan-3-ol is considered to be a fatty alcohol lipid molecule. 3-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-3-ol is a fruity, green, and leafy tasting compound and can be found in a number of food items such as green bell pepper, pepper (c. annuum), orange bell pepper, and red bell pepper, which makes 3-methylpentan-3-ol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Inchi Key | FRDAATYAJDYRNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Synonyms | 3-Methyl-3-pentanol, 3-Methylpentan-3-ol, Diethyl methyl carbinol, Diethylmethylcarbinol, Methyldiaethylcarbinol, Methyldiethylcarbinol, 3-methyl pentan-3-ol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-methyl-3-Pentanol |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 |
| Smiles | CCC(C)(CC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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