Isobutanol
2-Methyl-1-propanol
CAS: 78-83-1
Molecular Formula: C4H10O
Isobutanol - Names and Identifiers
| Name | 2-Methyl-1-propanol |
| Synonyms | IBA FEMA 2179 ISOBUTANOL Isobutanol Iso-Butanol Iso Butanol Isobutyl alcohol ISOBUTYL ALCOHOL ISOPROPYL CARBINOL 2-Methyl-1-propanol ISO-PROPYL BARBINOL Natural Isobutyl Alcohol NATURAL ISO BUTYL ALCOHOL ISOBUTANOL, 2-METHYL-1-PROPANOL |
| CAS | 78-83-1 |
| EINECS | 201-148-0 |
| InChI | InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChIKey | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
Isobutanol - Physico-chemical Properties
| Molecular Formula | C4H10O |
| Molar Mass | 74.12 |
| Density | 0.803 g/mL at 25 °C (lit.) |
| Melting Point | -108 °C (lit.) |
| Boling Point | 108 °C (lit.)108 °C |
| Flash Point | 82°F |
| JECFA Number | 251 |
| Water Solubility | 95 g/L (20 ºC) |
| Solubility | water: miscible70g/L at 20°C |
| Vapor Presure | 8 mm Hg ( 20 °C) |
| Vapor Density | 2.55 (vs air) |
| Appearance | Solid |
| Color | APHA: ≤10 |
| Odor | Slightly suffocating; nonresidual alcoholi |
| Exposure Limit | TWA 300 mg/m3 (100 ppm) NIOSH, 150mg/m3 (50 ppm) (ACGIH); IDLH 8000 ppm. |
| Maximum wavelength(λmax) | ['λ: 260 nm Amax: 0.10', , 'λ: 280 nm Amax: 0.06'] |
| Merck | 14,5131 |
| BRN | 1730878 |
| pKa | >14 (Schwarzenbach et al., 1993) |
| PH | 7 (80g/l, H2O, 20℃) |
| Storage Condition | Store at +5°C to +30°C. |
| Stability | Stable. Flammable. Incompatible with strong oxidizing agents, aluminium. |
| Explosive Limit | 1.5-12%(V) |
| Refractive Index | n20/D 1.396(lit.) |
| Physical and Chemical Properties | Character: colorless transparent liquid. Special odor. melting point -108 ℃ boiling point 108.1 ℃ relative density 0.806 refractive index 1.3976 flash point 27.5 ℃ soluble in about 20 times of water, miscible with ethanol and ether. |
| Use | Used as a raw material for organic synthesis, also used as an advanced solvent |
Isobutanol - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R10 - Flammable R37/38 - Irritating to respiratory system and skin. R41 - Risk of serious damage to eyes R67 - Vapors may cause drowsiness and dizziness |
| Safety Description | S13 - Keep away from food, drink and animal foodstuffs. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39 - Wear suitable gloves and eye/face protection S46 - If swallowed, seek medical advice immediately and show this container or label. S7/9 - |
| UN IDs | UN 1212 3/PG 3 |
| WGK Germany | 1 |
| RTECS | NP9625000 |
| TSCA | Yes |
| HS Code | 29051990 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | LD50 orally in rats: 2.46 g/kg (Smyth) |
Isobutanol - Upstream Downstream Industry
Isobutanol - Nature
Open Data Verified Data
colorless transparent liquid with special odor. Miscible with ethanol and ether, soluble in about 20 parts of water. Flammable, its vapor and air can form an explosive mixture, in the case of open flame, high heat energy caused by combustion explosion. Toxic gases are released by thermal decomposition. A strong reaction with an oxidizing agent can occur.
Last Update：2024-01-02 23:10:35
Isobutanol - Preparation Method
Open Data Verified Data
with propylene and synthesis gas as raw materials, through the carbonyl synthesis, the normal and isobutyraldehyde were obtained, after the catalyst was removed, the product was hydrogenated to normal and isobutanol, and the product was obtained by dehydration and separation, respectively. Alternatively, isobutyraldehyde is subjected to liquid phase hydrogenation reaction under the catalysis of nickel to obtain isobutanol. It can also be recovered from isobutyl oil, which is a by-product of a methanol plant. Isobutyl oil is demethanized, salted out and dehydrated, and then subjected to azeotropic distillation to obtain isobutanol.
Last Update：2022-01-01 09:25:09
Isobutanol - Use
Open Data Verified Data
reagents for the determination of calcium, strontium, barium, sodium, potassium, lithium, silver, chloride and phosphite. Chromatographic analysis of reference substances. It is also a common solvent and extractant. For the extraction of lithium chloride from a mixture of lithium chloride and sodium chloride or potassium chloride. Used in the manufacture of petroleum additives, antioxidants, 2,6-= tert-butyl-p-cresol, isobutyl acetate (coating solvent), plasticizers, synthetic rubber, artificial musk; Fruit essential oil and synthetic drugs.
Last Update：2022-01-01 09:25:10
Isobutanol - Safety
Open Data Verified Data
rat oral LD50: 2460 mg/kg; Rabbit percutaneous LDso: 3400 mg/kg. Higher concentrations of vapor are irritating to the eyes, skin, mucous membranes and upper respiratory tract. Store in a cool, ventilated warehouse. Keep away from fire and heat source. Storage temperature should not exceed 30 ℃. Keep the container sealed. It should be stored separately from oxidants and acids, and mixed storage should not be avoided.
Last Update：2022-01-01 09:25:11
Isobutanol - Reference Information
| FEMA | 2179 | ISOBUTYL ALCOHOL |
| relative polarity | 0.552 |
| olfactory Threshold | 0.011ppm |
| Henry's Law Constant | 20.0 at 30.00 °C, 72.2 at 50.00 °C, 133 at 60.00 °C, 216 at 70.00 °C, 330 at 80.00 °C (headspace-GC, Hovorka et al., 2002) |
| LogP | 1 at 25℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Overview | isobutanol, also known as isopropyl methanol, 2-methylpropanol, is a colorless flammable liquid with alcohol flavor, which is the fresh tea leaves, one of the main components of black and green tea aroma, molecular weight 74.12. Boiling point 107.66 °c. The relative density was 0.8016 (20/ 4 ℃). Refractive index 1.3959. Flash point 37 °c. Miscible with alcohol and ether, slightly soluble in water. Its vapor can form an explosive mixture with air, and the explosion limit is 2.4% (volume). Can form an addition compound with calcium chloride (CaCl2 · 3C4H10O). The by-product of the synthesis of methanol can be obtained by rectification, or can be obtained by separating from a crude fusel oil. Industrial cobalt carbonyl as a catalyst, the mixture of propylene and carbon monoxide and hydrogen at 110~140 ℃,2.0265 × 107~3.0397 × 107Pa reaction to produce butyraldehyde and isobutyraldehyde, and then catalytic hydrogenation, isobutanol was obtained by separation. Used in the manufacture of petroleum additives, antioxidants, plasticizers, synthetic rubber, artificial musk, fruit essential oil and synthetic drugs. Also used as solvents and chemical reagents. |
| Application | isobutanol can be used as a cosolvent for cellulose nitrate, ethyl cellulose, polyvinyl butyral, various oils, rubber, solvents for natural resins. used as analytical reagents, Chromatographic Reagents, solvents and extractants used as raw materials for organic synthesis, also used as advanced solvents isobutanol is a raw material for organic synthesis, isobutyronitrile, an intermediate for the synthesis of diazinon, is mainly used in pesticides. raw materials for organic synthesis. Used in the manufacture of petroleum additives, antioxidants, 2, 6-di-tert-butyl-p-cresol, isobutyl acetate (coating solvent), plasticizers, synthetic rubber, artificial musk, fruit essential oil and synthetic drugs. It can also be used to improve the purity of strontium, barium, lithium and other salt chemical reagents and used as advanced solvents. extraction solvent. GB 2760-96 provides for the permitted use of flavorants. solvent. Extractant. Lithium chloride is extracted from a mixture of lithium chloride and sodium chloride or potassium, and strontium bromide and barium bromide are separated. Determination of calcium, strontium, barium, sodium, potassium, lithium, silver, chloride and phosphite. Organic Synthesis. |
| toxicity | ADI is not specified (FAO/WHO,2001). Ld502460 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): Soft drink 17, cold drink 7.0, Candy 30, baked goods 24. As the extraction solvent of the spice oleoresin, the maximum allowable residual amount in the final product is 50. As the extraction solvent of lemon oil, the maximum allowable residue of the finished product is 6, and when used for hop extraction, the maximum allowable residue of the finished product is 2.0. |
| method of production | reduced from butyraldehyde in the presence of sodium amalgam or other catalysts. Synthesis of methanol by-products, by distillation and pure products. 1. The carbonyl synthesis method (by-product of propylene to butanol) uses propylene and synthesis gas as raw materials to produce N-and ISO-butyraldehyde by carbonyl synthesis, and after catalyst removal, it is hydrogenated to N-and ISO-butanol, which is separated by dehydration, respectively, the product is, isobutanol. Isobutyraldehyde hydrogenation method isobutyraldehyde in nickel catalysis, liquid-phase hydrogenation reaction, isobutanol was prepared. Isobutyl oil, a by-product of distillation of synthetic methanol, is recovered from isobutyl oil produced by a methanol plant, and isobutyl alcohol is obtained by removing methanol, salting out and dehydrating, and azeotropic distillation. The preparation method is based on synthesis gas and propylene as raw materials, when 2-Ethylhexanol is prepared by carbonyl synthesis, isobutyraldehyde is separated to obtain isobutanol, and then isobutanol is obtained by hydrogenation. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 2460 mg/kg; Intraperitoneal-mouse LD50:1801 mg/kg |
| stimulation data | eyes-rabbit 2 mg severe |
| explosive hazard characteristics | explosive when mixed with air |
| flammability hazard characteristics | in case of open flame, high temperature, flammable oxidant; Combustion stimulus smoke |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from oxidants and acids |
| extinguishing agent | dry powder, dry sand, carbon dioxide, foam |
| Occupational Standard | TWA 50 PPM |
| spontaneous combustion temperature | 801 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-and health-threatening concentrations | 1,600 ppm |
Last Update：2024-04-09 21:11:58
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View History
Isobutanol
Mepiquat chloride PESTANAL
N,N-BIS(2-CHLOROETHYL)-P-TOLUENESULFONAMIDE
2-Chlorotriethylaminehydrochl
2-AMINO-4-(2,4-DIMETHYLPHENYL)-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
Mepiquat chloride PESTANAL
N,N-BIS(2-CHLOROETHYL)-P-TOLUENESULFONAMIDE
2-Chlorotriethylaminehydrochl
2-AMINO-4-(2,4-DIMETHYLPHENYL)-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
Raw Materials for Isobutanol
Downstream Products for Isobutanol
Isobutyl methacrylate
Butanoic acid, 3-oxo-, 2-methylpropyl ester
Isobutyl Acetate
isobutyronitrile
Dibutyl phthalate
Diisobutyl phthalate
Butanoic acid, 3-oxo-, 2-methylpropyl ester
Isobutyl Acetate
isobutyronitrile
Dibutyl phthalate
Diisobutyl phthalate