Tert-Butyl Alcohol
PubChem CID: 6386
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| Compound Synonyms | tert-Butanol, tert-Butyl alcohol, 2-Methylpropan-2-ol, 75-65-0, 2-Methyl-2-propanol, t-Butanol, T-BUTYL ALCOHOL, Trimethylcarbinol, 1,1-Dimethylethanol, t-Butyl hydroxide, Trimethyl carbinol, Trimethyl methanol, 2-Propanol, 2-methyl-, Tertiary-Butyl Alcohol, tert- butyl alcohol, Trimethylmethanol, tert-butylalcohol, Dimethylethanol, tertiary-Butanol, Butanol tertiaire, tertiary butanol, tertiary Butyl Alcohol, Alcool butylique tertiaire, Methanol, trimethyl-, tert Butanol, Caswell No. 124A, tert Butyl Alcohol, t-BuOH, Alcohol, tert-Butyl, HSDB 50, tertbutanol, tertiarybutanol, CCRIS 4755, tertbutyl alcohol, NCI-C55367, t-Butyl alchohol, tert-BuOH, Trimethyl-Methanol, EINECS 200-889-7, UNII-MD83SFE959, tert-Butyl hydroxide, BRN 0906698, tert-C4H9OH, Methyl-2 propanol-2, 1,1-dimethyl ethanol, AI3-01288, MFCD00004464, 2-Methyl n-propan-2-ol, Ethanol, 1,1-Dimethyl-, BUTYL ALCOHOL, TERT-, MD83SFE959, T-BUTYL ALCOHOL [HSDB], DTXSID8020204, TERT-BUTYL ALCOHOL [II], TERT-BUTYL ALCOHOL [MI], CHEBI:45895, EC 200-889-7, 4-01-00-01609 (Beilstein Handbook Reference), TERT-BUTANOL-1,1,1-D3, Arconol, tert-Butyl alcohol, anhydrous, TERT-BUTYL ALCOHOL (II), t-butylalcohol, t Butanol, tert.-butanol, tBuOH, Butanol tertiaire [French], MFCD00145361, TBU, 2-methyl-2-propanol (tert-butyl alcohol), 2-Methylpropanol-2, Alcohol, tertiary-Butyl, 2-METHYL-2-PROPANOL {TERT-BUTYL ALCOHOL}, Alcool butylique tertiaire [French], tbutanol, terbutanol, tbutyl alcohol, ter-butanol, tert.butanol, t-Butylalkohol, t-butyl-alcohol, terbutyl alcohol, tButyl hydroxide, tert -butanol, tert. Butanol, 2Methyl2propanol, t- butanol, HOtBu, ter-butyl alcohol, tert-buyl alcohol, tert-butyl-alcohol, tert.-butylalcohol, tert.butyl alcohol, tert-Butanol, AR, 1,1Dimethylethanol, Methanol, trimethyl, 2methyl-2-propanol, tert. butyl alcohol, HOt-Bu, Tert.-butyl alcohol, 2Propanol, 2methyl, UN1120, 2-methyl,2-propanol, t-Bu-OH, 2-methyl propan-2-ol, 2-methyl-propan-2-ol, tert-Butanol HPLC grade, tert-Butanol ACS reagent, 2-methyl-2-propyl alcohol, tert-Butyl alcohol (OSHA), Pesticide Code: 001505, (CH3)3COH, 25-65-0, HOC(CH3)3, CHEMBL16502, DTXCID40204, T-BUTYL ALCOHOL [INCI], tert-Butanol, >=99% (GC), tert-Butanol, analytical standard, tert-Butanol, p.a., 99.0%, STL282741, tert-Butanol, anhydrous, >=99.5%, AKOS009029221, DB03900, FB34682, tert-Butanol, for HPLC, >=99.5%, tert-Butanol, technical grade, 95.0%, tert-Butanol, ACS reagent, >=99.0%, tert-Butyl alcohol, 1,1-Dimethylethanol, BP-20656, SY236322, tert-Butanol 100 microg/mL in Acetonitrile, tert-Butanol, SAJ first grade, >=98.0%, B0706, NS00006876, tert-Butanol, TEBOL(R) 99, >=99.3%, EN300-19307, tert-Butanol, SAJ special grade, >=99.0%, C21389, A838477, Q285790, F0001-1901, tert-Butanol, puriss. p.a., ACS reagent, >=99.7% (GC), tert-Butanol, certified reference material, 5000 mug/mL in methanol |
|---|---|
| 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 | CCO)C)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Description | tert-Butanol, or 2-methyl-2-propanol (colourless liquid or white solid, depending on the ambient temperature), is the simplest tertiary alcohol. It is one of the four isomers of butanol. tert-Butanol is a clear liquid with a camphor-like odor. It is very soluble in water and miscible with ethanol and diethyl ether. It is unique among the isomers of butanol because it tends to be a solid at room temperature, with a melting point slightly above 25 °C. 2-Methylpropan-2-ol is found in guava and ginger. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 25.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P07998, P60174 |
| Uniprot Id | P07998, P60174, P62158, P50579 |
| Iupac Name | 2-methylpropan-2-ol |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organooxygen compounds |
| Subclass | Tertiary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10O |
| Inchi Key | DKGAVHZHDRPRBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (CH3)3C-OH, 1,1-Dimethylethanol, 2-Methyl n-propan-2-ol, 2-Methyl-2-propanol, 2-Methylpropan-2-ol, 2-Propanol, 2-methyl-, Alcohol, tert-butyl, Dimethylethanol, Methanol, trimethyl-, t-Butanol, t-Butyl alchohol, t-Butyl alcohol, t-Butyl hydroxide, t-Butylalkohol, tert-Butanol, tert-Butyl alcohol, tert-Butyl hydroxide, tert-Butylalcohol, TERTIARY-butyl alcohol, Trimethyl carbinol, Trimethyl methanol, Trimethyl-methanol, Trimethylcarbinol, Trimethylmethanol, Tert-butyl alcohol, 2-Methyl N-propan-2-ol, Tert-butanol, Tert-butyl hydroxide, Tert-butylalcohol, Alcohol, tertiary-butyl, Tertiary butyl alcohol, t Butanol, Tert butanol, Tert butyl alcohol, 2-methyl-propan-2-ol, butanol(tert) |
| Substituent Name | Tertiary alcohol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Tert-Butyl Alcohol |
| Kingdom | Organic compounds |
| Exact Mass | 74.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 74.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 74.12 |
| 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/C4H10O/c1-4(2,3)5/h5H,1-3H3 |
| Smiles | CC(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 Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all