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Send EmailButanediol, Methyl trimethylene, methyl trimethylene glycol, 1,3-Butanediol, 107-88-0
1,3-Butanediol
CAS: 107-88-0
Molecular Formula: C4H10O2
Names and Identifiers
| Name | 1,3-Butanediol |
| Synonyms | Butanediol 1,3-Butandiol 1,3-Butanediol butane-1,3-diol Methyltrimethylene (±)-butane-1,3-diol 1,3-DIHYDROXYBUTANE (3S)-butane-1,3-diol (3R)-butane-1,3-diol methyltrimethyleneglycol Methyltrimethylene glycol 1-METHYLTRIMETHYLENE GLYCOL |
| CAS | 107-88-0 |
| EINECS | 203-529-7 |
| InChI | InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 |
Physico-chemical Properties
| Molecular Formula | C4H10O2 |
| Molar Mass | 90.12 |
| Density | 1.005g/mLat 25°C(lit.) |
| Melting Point | -54 °C |
| Boling Point | 203-204°C(lit.) |
| Flash Point | 250°F |
| Water Solubility | SOLUBLE |
| Solubility | It is miscible in water, acetone, and soluble in ether. |
| Vapor Presure | 0.06 mm Hg ( 20 °C) |
| Vapor Density | 3.1 (20 °C, vs air) |
| Appearance | Liquid |
| Specific Gravity | 1.004 – 1.007 |
| Color | Clear colorless to yellow, may discolor to brown on storage |
| Merck | 14,1567 |
| BRN | 1731276 |
| pKa | 14.83±0.20(Predicted) |
| PH | 6.1 (500g/l, H2O, 20℃) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Flammable. Hygroscopic - protect from air and moisture. Incompatible with strong oxidizing agents. |
| Sensitive | Hygroscopic |
| Explosive Limit | 1.9-12.6%(V) |
| Refractive Index | n20/D 1.44(lit.) |
| MDL | MFCD00004554 |
| Physical and Chemical Properties | Transparent colorless hygroscopic viscous liquid, with weak special taste. Almost no odor. Boiling point 207.5 °c, relative density (4:1.0059, refractive index (nD20)1.4401, freezing point <-50 °c, flash point 121.1 °c. Has a certain antibacterial effect. Miscible in water, acetone, soluble in ether. |
| Use | Used as a soft emollient and also used in organic synthesis |
Risk and Safety
| Safety Description | 24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 1 |
| RTECS | EK0440000 |
| FLUKA BRAND F CODES | 3 |
| TSCA | Yes |
| HS Code | 29053920 |
| Toxicity | LD50 orally in Rabbit: 18610 mg/kg LD50 dermal Rabbit > 20000 mg/kg |
Nature
colorless, slightly bitter sweet viscous liquid. Melting Point -77 °c. Boiling point 207.5 °c. The relative density was 1. 0043. Viscosity (25 °c) 103. 9MPA. s. Refractive index 4401. Surface tension (25 °c) 37.8mN/m. Soluble in water, acetone, methyl-ethyl (methyl) ketone, ethanol, dibutyl phthalate, castor oil, almost insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, ethanol Amine, mineral oil, linseed oil. Heat can dissolve nylon, also can partially dissolve shellac and rosin. Due to the high boiling point, atmospheric pressure distillation is susceptible to air oxidation, it is desirable to distillation under reduced pressure. Strong hygroscopicity.
Preparation Method
using acetaldehyde as a raw material, 3-hydroxybutyraldehyde is produced by self-condensation in an alkali solution and then hydrogenated to Form 1,3-butanediol.
Introduction
Soluble in water, acetone, methyl ethyl (methyl) ketone, ethanol, dibutyl phthalate, castor oil, almost insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, etholamine, mineral oil, linseed oil. It can dissolve nylon when hot, and can also partially dissolve shellac and turpentine. Due to the high boiling point, it is susceptible to air oxidation during distillation under normal pressure, so it is advisable to distillation under reduced pressure. Odorless, slightly bitter and sweet. It has strong hygroscopicity and can absorb water equivalent to 12.5% of its own weight (when the relative humidity is 50%) or even 38.5% water (when the relative humidity is 80%).
Use
for the production of plasticizers, unsaturated polyester resin. It can also be used as an antibacterial agent for cheese or meat, an end-Group agent for oil-free alkyd resin, and a de-icing agent, a moisturizing agent and a coupling agent in the aviation industry.
Safety
- the toxicity of higher animals is very low, less than 1,4 a glycol. Rat oral LD50 22. 8 g/kg. In high doses, it has an anesthetic effect, has a certain inhibitory effect on the central nervous system. There was no significant irritation to the skin and mucous membranes.
- the normal storage and transportation method can be used for storage and transportation. See glycerol.
Reference Information
| pH indicator color change ph range | 6 - 7 at 20°C |
| LogP | -0.9 at 25℃ |
| application | 1, 3-butanediol, abbreviated as 1,3-BDO, has the characteristics of good hygroscopicity, odorless, low toxicity, good water solubility, etc., and also has the reactivity of glycol. Mainly used in the production of plasticizers, unsaturated polyester resin, industrial dehydrating agent, etc.; can be used as a moisturizer in cosmetics, used in cosmetics, lotions, emulsions, gels, toothpaste and other products; also can be used as a humidifier and softener for textiles, tobacco and paper, and an antibacterial agent for cheese or meat. |
| synthesis | a production method of 1, 3-butanediol, including the following process steps:(1)Prins condensation reaction: using propylene and formaldehyde aqueous solution as raw materials, controlling the reaction temperature at 20~200 ℃, and the reaction pressure at 0 ~ 10MPa, through a fixed bed reactor A equipped with an acidic solid catalyst, the reaction produces 1, 3-butanediol, tetrahydropyran-4-ol and 4-methyl-1, 3-dioxane; the concentration of the reactant formaldehyde aqueous solution is 5-70%; the molar feed ratio of the reactant propylene and formaldehyde is 20:1-1:20; the formaldehyde feed space velocity per unit volume of the catalyst is 0.1-1000ml · min-1 · LCat.-1; reaction The acidic solid catalyst is one or a mixture of non-excessive element oxides or mixed oxides, zeolite molecular sieves, heteropoly acids, cation exchange resins, etc. (2) Intermediate separation: The reaction mixture is subjected to reduced pressure and then rectified to separate unreacted propylene and formaldehyde and re-enter reactor A to continue the reaction. (3) hydrolysis reaction; the tetrahydropyran-4-ol and 4-methyl -1, 3-dioxane obtained after separation are mixed with methanol, the reaction temperature is controlled at 20~200 ℃, and the reaction is carried out in the fixed bed reactor B equipped with acidic catalyst for hydrolysis reaction to obtain 1, 3-butanediol and methylal; tetrahydropyran-4-ol and 4-methyl-1, the molar ratio of the sum of 3-dioxane to methanol is: 1:1-1:30; the feed space velocity of the catalyst per unit volume is: 0.1-2000ml · min-1 · LCat.-1; the acidic solid catalyst is a non-excessive element oxide or mixed oxide, zeolite molecular sieve, heteropoly acid, cation exchange resin, or the like. (4) Product rectification: The above reaction mixture is subjected to rectification to obtain methylal, excess methanol and 1, 3-butanediol products, respectively, wherein the excess methanol is returned to reactor B to continue the reaction. |
| content analysis | accurately weigh about 0.2g of sample, and then determine according to hydroxyl value type damage (OT-26). Its content is calculated according to the following formula (see OT-26 for the meaning of no symbol in the formula): |
| toxicity | ADl 0~4 mg/kg(FAO/WHO,2001). GRAS(FDA,§ 184.1278,§ 173.220,GMP limited, 2000). LD5023g/kg (rat, oral). |
| use | carrier solvent (mainly used in curry); Spices. It is used as a softening agent and also used in organic synthesis 1, 3-butanediol has the characteristics of reactivity, odorless, low toxicity, and good water solubility of diols. It can be used in the following main aspects: 1. Unsaturated polyester prepared by mixing 1, 3-butanediol or ethylene glycol as raw material for polyester resin and alkyd resin has good water resistance, softness and impact resistance. 2. The raw material used as a plasticizer is a polyester plasticizer made of 1, 3-butanediol and dibasic acid (adipic acid), which has low volatility, migration resistance, soap and water resistance, solvent resistance and oil resistance. 3. As the raw material of polyurethane coating, as the raw material of saturated polyester for polyurethane coating, the obtained product can obtain good water resistance in non-pass coating, which is better than the effect of using other diols. 4. Used as wetting agent and softener 1, 3-butanediol has excellent moisture retention and low toxicity. After being made into ester, it can be used as a wetting and softener for cigarettes, celluloid, vinylon film, paper and fiber. 5. As a solvent for fine chemicals, it can be used in the formulation of toner, cream, cream and toothpaste. 1, 3-butanediol is also an intermediate of medicine and dyes. Manufacture of polyurethane. Surfactants, plasticizers, coupling agents, solvents, food additives and fragrances. 1, 3-butanediol has the characteristics of reactivity, odorless, low toxicity, and good water solubility of diols. It is mainly used in organic synthesis and is the raw material of polyester resin and alkyd resin. The raw material of plasticizer, the raw material of polyurethane coating, wetting agent and softener, and the intermediate of medicine and dye. |
| production method | acetaldehyde is used as raw material to form 3-hydroxybutyraldehyde through self-condensation in alkali solution, and then hydrogenated to form 1, 3-butanediol. 3-Mylbutyraldehyde is synthesized from acetaldehyde in alkaline water, and then hydrogenated and reduced. It is formed by condensation of propylene and formaldehyde in the presence of sulfuric acid. |
| category | flammable liquid |
| toxicity classification | low toxicity |
| acute toxicity | oral-rat LD50: 18610 mg/kg; Oral-mouse LD50: 12980 mg/kg |
| stimulation data | skin-rabbit 500 mg/24 hours mild; Eyes-rabbit 500 mg/24 hours mild |
| explosive hazard characteristics | blastable when mixed with air |
| flammability hazard characteristics | flammable; combustion produces stimulating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; fire prevention; separate from oxidant |
| fire extinguishing agent | dry powder, foam, carbon dioxide |
| auto-ignition temperature | 741 °F |
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