tert-Butyl alcohol
Tert-butyl alcohol
CAS: 78-92-2
Molecular Formula: C4H10O
tert-Butyl alcohol - Names and Identifiers
| Name | Tert-butyl alcohol |
| Synonyms | 2-Butanol BUTAN-2-OL SEC-BUTANOL S-BUTYL ALCOHOL BUTYLENE HYDRATE sec-Butyl alcohol SEC-BUTYL ALCOHOL (Delta1)-2-Butanol Tert-butyl alcohol METHYLETHYLCARBINOL SECONDARY BUTYL ALCOHOL |
| CAS | 78-92-2 |
| EINECS | 201-158-5 |
| InChI | InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 |
| InChIKey | BTANRVKWQNVYAZ-UHFFFAOYSA-N |
tert-Butyl alcohol - Physico-chemical Properties
| Molecular Formula | C4H10O |
| Molar Mass | 74.12 |
| Density | 0.808g/mLat 25°C(lit.) |
| Melting Point | −115°C(lit.) |
| Boling Point | 98°C(lit.) |
| Flash Point | 80°F |
| Water Solubility | 12.5 g/100 mL (20 ºc) |
| Solubility | 125g/l |
| Vapor Presure | 12.5 mm Hg ( 20 °C) |
| Vapor Density | 2.6 (vs air) |
| Appearance | Liquid |
| Color | Colorless |
| Odor | Strong, pleasant. |
| Exposure Limit | TLV-TWA 450 mg/m3 (150 ppm) (NIOSH),305 mg/m3 (100 ppm) (ACGIH); IDLH10,000 ppm. |
| Merck | 14,1541 |
| BRN | 1718765 |
| pKa | >14 (Schwarzenbach et al., 1993) |
| Storage Condition | Store at +5°C to +30°C. |
| Stability | Stable. Flammable. Substances to be avoided include acids, acid chlorides, acid anhydrides, oxidizing agents and halogens. |
| Sensitive | Hygroscopic |
| Explosive Limit | 1.4-9.8%(V) |
| Refractive Index | n20/D 1.397(lit.) |
| Physical and Chemical Properties | Colorless liquid. It has a strong mint-like fragrance. Density 0.8070. Melting Point -114.7 °c, boiling point 99.5 °c. Refractive index 1.3954(15 degrees C). Soluble in water. Miscible with ethanol and ether. Flammable. Methyl Ethyl Ketone and acetic acid are formed during oxidation. |
| Use | It is used as an intermediate for the production of methyl ethyl ketone, for the preparation of butyl acetate, SEC-butyl ester, and can be used as plasticizer, ore dressing agent, herbicide, solvent, etc. |
tert-Butyl alcohol - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R10 - Flammable R36/37 - Irritating to eyes and respiratory system. R67 - Vapors may cause drowsiness and dizziness |
| Safety Description | S13 - Keep away from food, drink and animal foodstuffs. S24/25 - Avoid contact with skin and eyes. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S46 - If swallowed, seek medical advice immediately and show this container or label. S7/9 - |
| UN IDs | UN 1120 3/PG 3 |
| WGK Germany | 1 |
| RTECS | EO1750000 |
| TSCA | Yes |
| HS Code | 29051490 |
| Hazard Class | 3 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 6480 mg/kg LD50 dermal Rat > 2000 mg/kg |
tert-Butyl alcohol - Upstream Downstream Industry
| Downstream Products | 2-Butanone |
tert-Butyl alcohol - Nature
Open Data Verified Data
colorless transparent liquid with special aroma like wine. Soluble in ethanol, ether and other organic solvents, water-soluble.
Last Update：2024-01-02 23:10:35
tert-Butyl alcohol - Preparation Method
Open Data Verified Data
crotonaldehyde can be produced by the catalytic hydrogenation of acetaldehyde and dehydration. Or to grain starch as raw material, by fermentation, separation of the system.
Last Update：2022-01-01 10:07:32
tert-Butyl alcohol - Use
Open Data Verified Data
butanol is mainly used in the preparation of banana, cream, cheese and other food flavors. 34 mg/kg in candy; 32 mg/kg in baked goods; 7.0 mg/kg in 12mg/kg GI cold drinks in soft drinks; 4.0 mg/kg in cream; 1.0 mg/kg in alcohol.
Last Update：2022-01-01 10:07:33
tert-Butyl alcohol - Reference Information
| relative polarity | 0.506 |
| pH range of acid-base indicator discoloration | 7 |
| olfactory Threshold | 0.22ppm |
| Henry's Law Constant | 1.19 (static headspace-GC, Merk and Riederer, 1997) |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| butanol isomer | butanol is an important industrial raw material, also known as hydroxybutane, for the same series can have more than two kinds of isomers of the lowest alcohol, butanol has four kinds of isomers, namely n-butanol, SEC-butanol, tert-butanol and isobutanol. Relative molecular mass 74.12. Butanol has the general nature of alcohols, such as water-like, reaction with metal to form alcohol salt, reaction with hydrogen halide acid to form halogenated hydrocarbon, water loss to form alkene, oxidation (or dehydrogenation) reaction to form aldehyde and acid, properties such as reaction with organic acids or oxygen-containing inorganic acids to form esters. In the four isomers, the toxicity of butyl alcohol is the smallest, the other three kinds of toxicity is not big, but their irritation is very big, to the skin, mucous membrane irritation; Inhalation of a large amount of steam, can also be Coma. The maximum allowable concentration in the workplace is 100 x 10-6. Butanol can be directly used as a solvent, an extractant, a dehydrating agent, a plasticizer, a mineral dressing agent, an anti-aging agent, a herbicide, and the like. The physical and chemical properties and toxicity of butanol are different due to isomers. The solubility in water depends on their structure, and the chemical properties depend on the hydroxyl group position in alcohol: n-butanol and isobutanol are primary alcohols, can be oxidized to the corresponding aldehyde or carboxylic acid; SEC-Butanol is oxidized to the corresponding ketone; Tert-butanol is not susceptible to oxidation. Comparison of physical and chemical properties of four isomers of butanol. Under the action of dehydration catalyst, butanol can produce butene, n-butanol can produce 1-butene and 2-butene, SEC-butanol can produce 2-butene, isobutanol and tert-butanol can produce isobutene. In the role of copper and silver catalysts, dehydrogenation to produce carbonyl compounds, n-butanol to produce butyraldehyde, SEC-butanol to produce methyl ethyl ketone, isobutanol to produce isobutyraldehyde. Under the action of catalyst, acid can be generated by air oxidation. Under the catalysis of inorganic acid, the reaction with organic acid can produce ester. Reaction with benzene, can produce butyl benzene. Butanol can react with chlorine to form butyraldehyde chloride. Under the action of aluminum catalyst, in the 300~350 ℃, with the ammonia reaction, positive, isobutanol and ammonia reaction, the formation of butylamine, dibutylamine, tributylamine, tert-butyl alcohol has no such properties. N-butanol and tert-butanol react with hydrogen sulfide at 180 °c to form butyl mercaptan. |
| laboratory method for preparing SEC-butanol | 1, using 2-butene as raw material, react with sulfuric acid in concentrated sulfuric acid, butyl sulfate is formed, and then the butyl sulfate is hydrolyzed to form SEC-butanol, which is then purified by distillation. 2, 2-butanone as raw material, in the role of Grignard reagent, can be prepared by SEC-butanol. 3. d-body or l-body can be obtained by using cis-2-butene as a raw material in the presence of borohydride. |
| hazardous conditions | prolonged inhalation is toxic and irritating to the eyes and skin. Flammable, burning point 406 ℃, there is a greater risk of combustion. The allowable concentration in air is 100ppm (305mg/m3) in the United States. |
| incompatibility | SEC-Butanol is incompatible with strong oxidants. |
| store | in metal barrels to prevent mechanical damage. It is best to store in a cool, ventilated, dry, non-flammable place. Stay away from all possible sources of ignition. Separated from the strong oxidant. |
| transportation requirements | the container shall be marked with "flammable liquid" at the time of transportation. Others are the same as "n-butanol. |
| fire extinguishing measures | in case of fire, use dry powder extinguishing agent, anti-soluble foam or CO2. Water suppression is not effective, but the container in the fire must be sprayed with water to keep it cool. If there is a spill, and the spill is not burning, the spill can be washed out of the fire with mist water and diluted into a non-flammable mixture. If necessary, the operator can be protected against leakage with water mist. See "n-butanol" for additional entries ". |
| Use | extraction solvent; Flavor. used as solvent, chromatographic reagent used as an intermediate in the production of methyl ethyl ketone, used in the preparation of butyl acetate, SEC-butyl ester, etc. used as an intermediate in the production of methyl ethyl ketone, used in the preparation of butyl acetate, SEC-butyl ester, it can be used as a plasticizer, a mineral dressing agent, a herbicide, a solvent, and the like. |
| production method | from the pyrolysis of petroleum or natural gas in the butene adsorption in sulfuric acid after water vapor hydrolysis. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 6480 mg/kg; Intravenous-mouse LD50: 764 mg/kg |
| stimulation data | eyes-moderate in rabbits at 100 mg/24 h; cutaneous-rabbit 500 mg/24 h mild |
| explosive hazard characteristics | explosive when mixed with air; self-oxidation to form explosive peroxides |
| flammability hazard characteristics | in case of open flame, high temperature, flammable oxidant; Combustion stimulus smoke; spontaneous combustion in contact with chromium trioxide |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; It is stored separately from the oxidant |
| fire extinguishing agent | dry powder, water mist, carbon dioxide, foam |
| Occupational Standard | TWA 100 PPM (310 mg/m3) |
| spontaneous combustion temperature | 761 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-and health-threatening concentrations | 2,000 ppm |
Last Update：2024-04-10 22:29:15
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Downstream Products for tert-Butyl alcohol