Compound: tert-Butanol
SMILES: OC(C)(C)C
InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
Synonyms: tert-Butanol, tert-Butyl alcohol, 2-Methylpropan-2-ol, 75-65-0, 2-Methyl-2-propanol, t-Butanol, T-BUTYL ALCOHOL, 1,1-Dimethylethanol, Trimethylcarbinol, t-Butyl hydroxide, Trimethyl carbinol, Trimethyl methanol, Tertiary-Butyl Alcohol, Trimethylmethanol, Butanol tertiaire, 2-Propanol, 2-methyl-, tertiary butanol, Arconol, Alcool butylique tertiaire, Methanol, trimethyl-, tertiary Butyl Alcohol, tert Butanol, t-Butyl alchohol, tert Butyl Alcohol, NCI-C55367, Alcohol, tert-Butyl, t-Butylalkohol, MD83SFE959, DTXSID8020204, CHEBI:45895, t Butanol, Alcohol, tertiary-Butyl, RefChem:188197, DTXCID40204, 200-889-7, tert- butyl alcohol, tert-butylalcohol, Dimethylethanol, tertiary-Butanol, t-BuOH, MFCD00004464, tert-BuOH, tert-Butyl hydroxide, 2-Methyl n-propan-2-ol, tert-Butyl alcohol, anhydrous, Caswell No. 124A, t-butylalcohol, tert.-butanol, tBuOH, Butanol tertiaire [French], HSDB 50, TBU, 2-Methylpropanol-2, CCRIS 4755, Alcool butylique tertiaire [French], EINECS 200-889-7, BRN 0906698, terbutanol, tertbutanol, tertiarybutanol, UNII-MD83SFE959, ter-butanol, tert.butanol, t-butyl-alcohol, terbutyl alcohol, AI3-01288, tert -butanol, tertbutyl alcohol, tert. Butanol, t- butanol, HOtBu, ter-butyl alcohol, tert-buyl alcohol, tert-butyl-alcohol, tert.-butylalcohol, tert.butyl alcohol, Trimethyl-Methanol, tert-Butanol, AR, 2methyl-2-propanol, tert. butyl alcohol, HOt-Bu, Tert.-butyl alcohol, tert-C4H9OH, 2-methyl,2-propanol, Methyl-2 propanol-2, t-Bu-OH, 1,1-dimethyl ethanol, 2-methyl propan-2-ol, 2-methyl-propan-2-ol, tert-Butanol HPLC grade, tert-Butanol ACS reagent, SCHEMBL282, Ethanol, 1,1-Dimethyl-, 2-methyl-2-propyl alcohol, EC 200-889-7, SCHEMBL2443, SCHEMBL26776, SCHEMBL51681, BUTYL ALCOHOL, TERT-, (CH3)3COH, 25-65-0, 4-01-00-01609 (Beilstein Handbook Reference), HOC(CH3)3, CHEMBL16502, orb2942392, SCHEMBL2445716, SCHEMBL2549456, SCHEMBL3628777, T-BUTYL ALCOHOL [HSDB], TERT-BUTYL ALCOHOL [II], TERT-BUTYL ALCOHOL [MI], tert-Butanol, >=99% (GC), tert-Butanol, analytical standard, tert-Butanol, p.a., 99.0%, MSK002117, STL282741, tert-Butanol, anhydrous, >=99.5%, AKOS009029221, DB03900, FB34682, tert-Butanol, for HPLC, >=99.5%, tert-Butanol, technical grade, 95.0%, MSK002117-1000Y, tert-Butanol, ACS reagent, >=99.0%, tert-Butyl alcohol; 1,1-Dimethylethanol, BP-20656, 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 Solution in Ethanol, 1000ug/mL, tert-Butanol, SAJ special grade, >=99.0%, C21389, F114800, Q285790, InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H, F0001-1901, tert-Butanol, puriss. p.a., ACS reagent, >=99.7% (GC), tert-Butanol, certified reference material, 5000 mug/mL in methanol
Theoretical properties:
molecular_formula: C4H10O
molecular_weight: 74.12 g/mol
exact_mass: 74.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: A colorless liquid, which forms rhombic crystals melting at 25 to 25.5 °C
color: A colorless liquid, which forms rhombic crystals melting at 25 to 25.5 °C
odor: Camphor-like odor
boiling_point: 180 °F at 760 mmHg (NTP, 1992)
melting_point: 77.9 °F (NTP, 1992)
density: 0.78 at 78.8 °F (USCG, 1999) - Less dense than water; will float
solubility: greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
flash_point: 52 °F (NTP, 1992)
vapor_pressure: 31 mmHg at 68 °F ; 42 mmHg at 77 °F; 56 mmHg at 86 °F (NTP, 1992)
Descriptions:
pubchem: Tert-butanol is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane.
chebi: A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.
chembl: TERT-BUTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: tert-Butyl alcohol is the simplest tertiary alcohol, with a formula of (CH3)3COH (sometimes represented as t-BuOH). Its isomers are 1-butanol, isobutanol, and 2-butanol. tert-Butyl alcohol is a colorless solid, which melts near room temperature and has a camphor-like odor. It is miscible with water, ethanol and diethyl ether.