Natural Isobutyraldehyde
Isobutyraldehyde
CAS: 78-84-2
Molecular Formula: C4H8O
Natural Isobutyraldehyde - Names and Identifiers
| Name | Isobutyraldehyde |
| Synonyms | sobutyraldehyde 2-Formylpropane 2-Methylpropanal isobutylaldehyde 2-methyl-propana Lsobutyra Dehyde Isobutyraldehyde iso-Butyraldehyd Lsobutyral Dehyde Iso butyl Aldehyde Isobutyric Aldehyde 2-Methylpropionaldehyde 2-methyl-propionaldehyd Natural Isobutyraldehyde 2-methylpropanal (isobutanal) |
| CAS | 78-84-2 |
| EINECS | 201-149-6 |
| InChI | InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 |
Natural Isobutyraldehyde - Physico-chemical Properties
| Molecular Formula | C4H8O |
| Molar Mass | 72.11 |
| Density | 0.79 g/mL at 25 °C (lit.) |
| Melting Point | -65 °C (lit.) |
| Boling Point | 63 °C (lit.) |
| Flash Point | −40°F |
| JECFA Number | 252 |
| Water Solubility | 75 g/L (20 ºC) |
| Solubility | water: soluble11g/100mL at 20°C(lit.) |
| Vapor Presure | 66 mm Hg ( 4.4 °C) |
| Vapor Density | 2.5 (vs air) |
| Appearance | Liquid |
| Color | Clear |
| Odor | Pungent. |
| Merck | 14,5154 |
| BRN | 605330 |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Refrigerate. Highly flammable. Incompatible with strong oxidizing agents, strong bases, strong acids, strong reducing agents. |
| Sensitive | Air Sensitive |
| Explosive Limit | 1.6-11.0%(V) |
| Refractive Index | n20/D 1.374(lit.) |
| Physical and Chemical Properties | Colorless, irritating liquid. Density 0.795. Refractive index 1.3730. Melting Point -65.9 °c. Boiling point 64.5 °c. Slightly soluble in water, soluble in benzene, chloroform, ethanol and ether. |
| Use | Used for making rubber vulcanization accelerator and antioxidant, isobutyric acid, etc |
Natural Isobutyraldehyde - Risk and Safety
| Risk Codes | R11 - Highly Flammable R22 - Harmful if swallowed R36 - Irritating to the eyes |
| Safety Description | S16 - Keep away from sources of ignition. S36/37 - Wear suitable protective clothing and gloves. S9 - Keep container in a well-ventilated place. S33 - Take precautionary measures against static discharges. S29 - Do not empty into drains. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | UN 2045 3/PG 2 |
| WGK Germany | 1 |
| RTECS | NQ4025000 |
| FLUKA BRAND F CODES | 9-13-23 |
| TSCA | Yes |
| HS Code | 2912 19 00 |
| Hazard Class | 3 |
| Packing Group | II |
| Toxicity | LD50 orally in rats: 3.7 g/kg (Smyth) |
Natural Isobutyraldehyde - Upstream Downstream Industry
| Raw Materials | Propylene |
| Downstream Products | 2-Methyl-1-propanol Methyl Isopropyl Ketone DL-Pantolactone N,N''-(Isobutylidene)bisurea;IBDU Rifapentine 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate |
Natural Isobutyraldehyde - Nature
Open Data Verified Data
colorless and irritating liquid. Relative density 0.7938 (20 degrees C). Melting Point -65.9 °c. Boiling point 64.5 °c. Refractive index l- 373 (20 °c). Flash point -10.6 °c. Slightly soluble in water, soluble in benzene, chloroform, ethanol and ether.
Last Update：2024-01-02 23:10:35
Natural Isobutyraldehyde - Preparation Method
Open Data Verified Data
using propylene, carbon monoxide and hydrogen as raw materials, the mixture of N-butyraldehyde and isobutyraldehyde is synthesized by carbonyl, and then the product is obtained by fractionation.
Last Update：2022-01-01 10:16:24
Natural Isobutyraldehyde - Use
Open Data Verified Data
organic synthetic raw materials, used in the manufacture of rubber vulcanization accelerator and antioxidant, isobutanol, isobutyric acid, methyl methacrylate, etc., can also be used as resin, perfume, surfactant plasticizer, additive, medicine raw material.
Last Update：2022-01-01 10:16:24
Natural Isobutyraldehyde - Safety
Open Data Verified Data
- the toxicity is the same as that of N-butyraldehyde. The oral lethal dose to rats was 16000 mg/kg, and the lethal dose to rats was x 10-6.
- iron drum or glass bottle external use of wooden box or calcium plastic box reinforcement liner cushion packaging. Store in a cool, ventilated room. Packaging should be sealed, not long storage, to prevent deterioration. Away from the fire and heat source, with the oxidant Isolation storage and transportation.
Last Update：2022-01-01 10:16:26
Natural Isobutyraldehyde - Chemical properties
colorless transparent highly refractive liquid. Has a particularly strong irritating smell. Boiling point 64 ℃, melting point -66 ℃, flash point -40 ℃, refractive index (D20)1.3730. Miscible in ethanol, benzene, carbon disulfide, acetone, toluene, chloroform and ether, slightly soluble in water (1:125).
Last Update：2024-04-10 22:29:15
Natural Isobutyraldehyde - Security information
| category | flammable liquid |
| toxicity classification | Poisoning |
| acute toxicity | oral-rat LD50:960 mg/kg; Inhalation-mouse LC50:39500 mg/m3/2 hours |
| Stimulus data | eye-rabbit 20 mg severe |
| explosive hazard characteristics | Blowable with air |
| flammability hazard characteristics | it is flammable in case of open flame, high temperature and oxidant; combustion produces stimulating smoke |
| storage and transportation characteristics | The warehouse is ventilated and dry at low temperature; it is stored separately from oxidants and acids |
| fire extinguishing agent | dry powder, dry sand, carbon dioxide, foam |
| occupational standards | STEL 5 (mg/m3) |
Last Update：2024-04-10 22:29:15
Natural Isobutyraldehyde - Security information
| dangerous goods mark | F,Xn,Xi |
| hazard category code | 11-22-36 |
| safety instructions | 16-36/37-9-33-29-26 |
| dangerous goods transport number | UN 2045 3/PG 2 |
| WGK Germany | 1 |
| RTECS number | NQ4025000 |
| F | 9-13-23 |
| auto-ignition temperature | 384 °F |
| TSCA | Yes |
| customs code | 2912 19 00 |
| HazardClass | 3 |
| PackingGroup | II |
| toxic substance data | 78-84-2(Hazardous Substances Data) |
| Toxicity | LD50 orally in rats: 3.7 g/kg (Smyth) |
Last Update：2024-04-10 22:29:15
Natural Isobutyraldehyde - Nature
| melting point | -65°C (lit.) |
| boiling point | 63°C (lit.) |
| density | 0.79 g/mL at 25°C (lit.) |
| vapor density | 2.5 (vs air) |
| Vapor pressure | 66mm Hg ( 4.4 °C) |
| FEMA | 2220 | ISOBUTYRALDEHYDE |
| refractive index | n20/D 1.374(lit.) |
| flash point | −40 °F |
| storage conditions | Store below +30°C. |
| solubility | water: soluble11g/100mL at 20°C(lit.) |
| morphology | Liquid |
| color | Clear |
| Odor | Pungent. |
| olfactory threshold (Odor Threshold) | 0.00035ppm |
| explosion limit value (explosive limit) | 1.6-11.0%(V) |
| water solubility | 75 g/L (20 °C) |
| sensitivity | Air Sensitive |
| JECFA Number | 252 |
| Merck | 14,5154 |
| BRN | 605330 |
| stability | Stable. Refrigerate. Highly flammable. Incompatible with strong oxidizing agents, strong bases, strong acids, strong reducing agents. |
| NIST chemical information | Propanal, 2-methyl-(78-84-2) |
| EPA chemical information | Isobutyraldehyde (78-84-2) |
Last Update：2024-04-10 22:29:15
Natural Isobutyraldehyde - Production method
| production method | The industrial method is mainly carbonyl synthesis: propylene, carbon monoxide and hydrogen are used as raw materials to obtain a mixture of n-butyraldehyde and isobutyraldehyde through carbonyl synthesis, and then fractionation to obtain the finished product. Using different process methods, the ratio of n-butyraldehyde and isobutyraldehyde is also different. The positive ratio of high pressure method is 3-4:1, and the positive ratio of low pressure method is 8-10:1. |
| production method | is obtained by reacting propylene with carbon monoxide and hydrogen. It is obtained by oxidation of isobutanol by potassium dichromate and concentrated sulfuric acid. |
Last Update：2024-04-10 22:29:15
Natural Isobutyraldehyde - Introduction
| introduction |
n-butyraldehyde is a colorless and transparent liquid with a suffocating smell. Solubility: Slightly soluble in water, soluble in most organic solvents such as ethanol and ether. It can be used in organic synthesis and is also a raw material for making spices. |
| content analysis | determined according to the content analysis method in "acetaldehyde (03401). The sample size was 900 mg and the reaction time was 60min. In the calculation, every 0.5mol/L sulfuric acid is equivalent to 36.06 mg of isobutyraldehyde (C4H8O). |
| Toxicity | GRAS(FEMA). LD502810 mg/kg (rat, oral). |
| use limit | FEMA(mg/kg): soft drink 0.30; Cold drink 0.25~0.50; Candy 0.67; Baked food 0.5~1.0; Liquor 5.0. Moderates are limited (FDA & sect;172.515,2000). |
Last Update：2024-04-09 19:04:54
Natural Isobutyraldehyde - Reference Information
| FEMA | 2220 | ISOBUTYRALDEHYDE |
| olfactory Threshold | 0.00035ppm |
| LogP | 0.77 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) |
| content analysis | the content analysis method in "acetaldehyde (03401)" was used. The sample amount was 900 mg and the reaction time was 60min. Each 0.5mol/L of sulfuric acid corresponds to 36.06 mg of isobutyraldehyde (C4H8O). |
| toxicity | GRAS(FEMA). LD502810 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): Soft drink 0.30; Cold drink 0.25~0.50; Candy 0.67; baked Food 0.5~1.0; Alcohol 5.0. Moderate limits (FDA § 172.515,2000). |
| Use | GB 2760-1996 specifies the permitted use of flavorants. Mainly used in the preparation of caramel, banana and a variety of fruit flavor. used for making rubber vulcanization accelerator and antioxidant, isobutyric acid, etc. The use of isobutyraldehyde is not as extensive as that of N-butyraldehyde. Industrial hydrogenation is mainly used to produce isobutanol. Isobutanol may be used as a substitute for n-butanol in some aspects. Hydroxytrimethyl acetaldehyde is formed by addition reaction of isobutyraldehyde and formaldehyde, and then is hydrogenated to neopentyl glycol, which is used as the raw material of varnish, resin, fiber and lubricant; the fertilizer prepared by the reaction of isobutyraldehyde and urea can slowly release nitrogen; In addition, it is also used as an intermediate for amino acids, vitamins and other drugs. The Oxo-synthesis process produces both N-butyraldehyde and isobutyraldehyde in proportion, and the consumption balance is still such that isobutyraldehyde is oversupplied and a very large amount of isobutyraldehyde is used as a fuel. synthesis of pantothenic acid, valine, leucine, cellulose esters, fragrances, plasticizers, resins and gasoline additives. It is also used in the manufacture of vulcanization accelerators and antioxidants, isobutyric acid, etc. |
| production method | the industrial method is mainly the carbonyl synthesis method: using propylene, carbon monoxide and hydrogen as raw materials, A mixture of N-butyraldehyde and isobutyraldehyde is obtained by carbonyl synthesis and then fractionated to obtain a finished product. The proportions of N-butyraldehyde and ISO-butyraldehyde obtained by different processes are also different. The positive ratio of high pressure method is 3-4:1, and the positive ratio of low pressure method is 8-10:1. results from the reaction of propylene with carbon monoxide and hydrogen. From isobutanol by potassium dichromate and concentrated sulfuric acid oxidation. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50:960 mg/kg; Inhalation-mouse LC50:39500 mg/m3/2 h |
| stimulation data | eyes-rabbit 20 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 | PEL 5 (mg/m3) |
| spontaneous combustion temperature | 384 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 19:05:15
Natural Isobutyraldehyde - Use
| use | GB 2760 a 1996 stipulates edible spices that are allowed to be used. Mainly used to prepare caramel, bananas and various fruit flavors. |
| use | used to make rubber vulcanization accelerator and antioxidant, isobutyric acid, etc. |
| use | Isobutyraldehyde is not as widely used as n-butyraldehyde. In industry, isobutanol is mainly produced by hydrogenation. Isobutanol can be used as a substitute for n-butanol in some aspects. Isobutyraldehyde and formaldehyde are added to form hydroxyl trimethylacetaldehyde, and then hydrogenated to form neopentyl glycol, which is used as a raw material for varnish, resin, fiber and lubricant; the fertilizer prepared by the reaction of isobutyraldehyde and urea can slowly Release nitrogen; in addition, it is also used as an intermediate for amino acids, vitamins and other drugs. The carbonyl synthesis method obtains n-butyraldehyde and isobutyraldehyde at the same time in proportion. The consumption balance is still that the supply of isobutyraldehyde exceeds the demand, and a very large amount of isobutyraldehyde is used as fuel. |
| use | synthesis of pantothenic acid, valine, leucine, cellulose ester, perfume, plasticizer, resin and gasoline additive. It is also used in the manufacture of vulcanization accelerators and anti-aging agents, isobutyric acid, etc. |
Last Update：2024-04-09 18:58:34
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View History
Raw Materials for Natural Isobutyraldehyde
Downstream Products for Natural Isobutyraldehyde
2-Methyl-1-propanol
Methyl Isopropyl Ketone
DL-Pantolactone
N,N''-(Isobutylidene)bisurea;IBDU
Rifapentine
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
Methyl Isopropyl Ketone
DL-Pantolactone
N,N''-(Isobutylidene)bisurea;IBDU
Rifapentine
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate