2-ETHYLCAPROIC ACID
2-Ethylhexanoic Acid
CAS: 149-57-5
Molecular Formula: C8H16O2
2-ETHYLCAPROIC ACID - Names and Identifiers
| Name | 2-Ethylhexanoic Acid |
| Synonyms | Isocaprylic acid 2-ETHYLHEXOIC ACID 2-ETHYLCAPROIC ACID 2-ethylcaproic acid 2-BUTYLBUTANOIC ACID 2-Ethylcapronic acid 2-Ethylhexanoic Acid 2-ETHYLHEXANOIC ACID (2S)-2-ethylhexanoate (2R)-2-ethylhexanoate (RS)-2-Ethylhexansαure 2-methylpropanoic acid 2-Ethyl-1-hexanoicacid 2-Ethyl-1-hexanoic acid |
| CAS | 149-57-5 |
| EINECS | 205-743-6 |
| InChI | InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/t7-/m1/s1 |
| InChIKey | OBETXYAYXDNJHR-UHFFFAOYSA-N |
2-ETHYLCAPROIC ACID - Physico-chemical Properties
| Molecular Formula | C8H16O2 |
| Molar Mass | 144.21 |
| Density | 0.906 |
| Melting Point | -59 °C |
| Boling Point | 228°C(lit.) |
| Flash Point | 230°F |
| Water Solubility | 2 g/L (20 ºC) |
| Solubility | Slightly soluble in water and alcohol, soluble in ether and hot water. |
| Vapor Presure | <0.01 mm Hg ( 20 °C) |
| Vapor Density | 4.98 (vs air) |
| Appearance | Transparent liquid |
| Color | Clear |
| Odor | Mild odour |
| Exposure Limit | ACGIH: TWA 5 mg/m3 |
| BRN | 1750468 |
| pKa | pK1:4.895 (25°C) |
| PH | 3 (1.4g/l, H2O, 20℃) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents, reducing agents, bases. |
| Sensitive | Easily absorbing moisture |
| Explosive Limit | 1.04%, 135°F |
| Refractive Index | n20/D 1.425(lit.) |
| MDL | MFCD00002675 |
| Physical and Chemical Properties | A colorless, slightly odorous liquid. melting point -8.3 ℃ boiling point 228 ℃ relative density 0.9031 solubility, soluble in hot water and ether, ethanol-soluble. |
| Use | Mainly used for the preparation of various metal salts as coating and paint drying agent, its esters can be used as plasticizers and carbenicillin raw materials |
2-ETHYLCAPROIC ACID - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R63 - Possible risk of harm to the unborn child R41 - Risk of serious damage to eyes R37/38 - Irritating to respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S36/37 - Wear suitable protective clothing and gloves. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S2 - Keep out of the reach of children. |
| UN IDs | UN 3265 8/PG 2 |
| WGK Germany | 1 |
| RTECS | MO7700000 |
| FLUKA BRAND F CODES | 13 |
| TSCA | Yes |
| HS Code | 29159080 |
| Hazard Class | 8 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 3640 mg/kg LD50 dermal Rabbit > 2000 mg/kg |
2-ETHYLCAPROIC ACID - Upstream Downstream Industry
2-ETHYLCAPROIC ACID - Nature
Open Data Verified Data
colorless, slightly odorous liquid, flammable. Boiling point 228 °c. The relative density was 0.9031. Melting Point -8.3 °c. Micro-soluble in cold water, soluble in hot water and ether,
Soluble in ethanol.
Last Update：2024-01-02 23:10:35
2-ETHYLCAPROIC ACID - Preparation Method
Open Data Verified Data
- 2-ethylhexanol oxidation method from 2-ethylhexanol in aqueous sodium hydroxide solution by potassium permanganate oxidation to produce sodium isooctate, and then neutralization by sulfuric acid.
- 2-ethylhexenal oxidation method 2-ethylhexanal was prepared by selective hydrogenation of 2-ethylhexanal, which is an intermediate product of 2-Ethylhexanol produced by propylene carbonyl synthesis, then by liquid phase oxidation to produce 2 ethyl hexanol.
- 2 ethyl hexanol catalytic dehydrogenation esterification method 2 ethyl hexanol in alkaline conditions, with cadmium oxide, zinc oxide, manganese dioxide as catalyst, 2-ethyl hexanoate (isooctanoate) is formed by dehydrogenation at 180~210 ℃, and isooctanoate is saponified to form corresponding salt and alcohol. After the salt is acidified with sulfuric acid, isooctanoic acid is obtained by rectification.
Last Update：2022-01-01 10:31:02
2-ETHYLCAPROIC ACID - Use
Open Data Verified Data
mainly used in the production of its salts and esters, the former can be used as coating and varnish drying agent. The latter can be used as a raw material for plasticizers and medicinal carbenicillin. It is also used in the synthesis of many dyes and fragrances.
Last Update：2022-01-01 10:31:03
2-ETHYLCAPROIC ACID - Safety
Open Data Verified Data
This product has low toxicity. Irritant to respiratory tract and mucosa. Intragastric administration of the rats revealed congestion of internal organs, hepatic malnutrition and multiple renal necrosis. Rats were given oral LD50 3000mg/kg, and mice were given intravenous injection of ld501120 mg/kg. Equipment should be closed, the operator should wear masks and protective glasses.
Packed in plastic-lined iron drum or galvanized iron drum with a net weight of 180kg. It can also be packed in a plastic barrel with a net weight of 25kg. According to the general provisions of the storage and transportation of chemicals.
Last Update：2022-01-01 10:31:03
2-ETHYLCAPROIC ACID - Reference Information
| pH indicator color change ph range | 3 at 1.4g/l at 20 c |
| LogP | 2.7 at 25℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| application | isooctanoic acid can be used as an intermediate of paint and coating drier, alkyd resin modifier, peroxide production as a catalyst for polymerization reaction, lubricating oil ester and PVC stabilizer, etc., and is widely used in the market. |
| preparation | 500g of isooctanol, 258g of potassium hydroxide and 10g of zinc formate are sequentially added into a 2000ml high-pressure reactor. the reactor is replaced twice with nitrogen to discharge the air in the system. after sealing, the reaction is carried out at 230 ℃ and 2Mpa. after the reaction is carried out for 6 hours, the temperature is kept for 50min, and then the temperature is lowered to below 160 ℃, then the pressure in the kettle is reduced to normal pressure, 400ml of distilled water is added and stirred for 30min to obtain potassium isooctanoate aqueous solution. Transfer potassium isooctanoate aqueous solution to a flask, slowly add 212g of 94wt% formic acid solution under stirring, control the reaction temperature to 60 ℃, react for 30min, move to a separatory funnel, stand for 30min, separate the aqueous phase in layers, and simply concentrate the aqueous phase to obtain potassium formate solution (the solution can be directly sold as a commodity or concentrated into a certain concentration such as 74% sales); The oil phase was washed twice with 60g distilled water to obtain crude isooctanoic acid, the unreacted alcohol was removed by vacuum distillation, and 542g of isooctanoic acid was obtained by rectification. The weight yield of isooctanol was 108.4% and the molar yield was 97.92%. |
| Uses | Mainly used to prepare various metal salts as driers for coatings and paints, and their esters can be used as raw materials for plasticizers and carbenicillin 2-Ethylhexanoic acid is mostly converted into metal zirconium, cobalt, molybdenum, zinc, etc., used as a heat stabilizer for paint driers and polyvinyl chloride plastics; tin salt as an additive for plastic pipes; barium salt and cadmium salt are used in plastic calendering products and stabilizers. 2-ethylhexanoic acid and its esters are also used in medicine, fungicides, metal lubricants, cosmetics, etc. Its glycerides are excellent plasticizers. 2-ethylhexanoic acid is the raw material of medicine carbenicillin. It is also used in the synthesis of many dyes and fragrances. An intermediate of paint and coating driers, used as an alkyd resin modifier, used to produce peroxides as catalysts for polymerization reactions (such as PE), used for lubricating oil esters and PVC stabilizers. Organic synthesis, solvent. |
| production method | some foreign companies use butyraldehyde as raw material and dehydrate to obtain 2-ethylhexenal. The 1.2-ethylhexanol oxidation method is prepared by the oxidation of 2-ethylhexanol in sodium hydroxide aqueous solution by potassium permanganate to form sodium isooctanoate, which is then neutralized by sulfuric acid. Raw material consumption quota: 2-ethylhexanol 1204kg/t, potassium permanganate 3611kg/t, liquid alkali about 1500kg/t, sulfuric acid about 960kg/t. 2.2-ethylhexenal oxidation method uses 2-ethylhexenal, an intermediate product of 2-ethylhexenal synthesis from propylene carbonyl group to produce 2-ethylhexenal as raw material, to produce 2-ethylhexenal through selective hydrogenation, and then through liquid phase Oxidation produces 2-ethylhexanol. 3.2-Ethylhexanol Catalytic Dehydrogenation Esterification 2-Ethylhexanol Under alkaline conditions, cadmium oxide, zinc oxide, and manganese dioxide are used as catalysts to dehydrogenate at 180-210 ℃ to generate 2-Ethylhexanoate (isooctate), isooctate is saponified to generate corresponding salts and alcohols, and the salt is acidified by sulfuric acid, and then rectified to obtain isooctanic acid products. |
| category | flammable liquid |
| toxicity classification | poisoning |
| acute toxicity | oral-rat LD50: 3000 mg/kg |
| stimulation data | skin-rabbit 450 mg mild; Eye-rabbit 20 mg severe |
| flammability hazard characteristics | when heated, open flame is flammable; Thermal decomposition discharges spicy and stimulating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; separate from oxidant storage |
| fire extinguishing agent | water, dry powder, carbon dioxide, foam |
| occupational standard | TWA 4 mg/kg |
| auto-ignition temperature | 699 °F |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 15:16:48
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View History
2-ETHYLCAPROIC ACID
1-甲基-1,3-二氢-2H-苯并[d]咪唑-2-硫酮
N-叔丁氧羰基-4-氧代-L-脯氨酸叔丁酯
1-异丙基氨基-9,10-蒽二酮
PYRIDOXAL-5-PHOSPHATE 5-磷酸吡哆醛
2-氰基-4-氟-6-甲基苯甲酸甲酯
ARISTOLACTAM-AII
5-FORMYLSALICYLIC ACID
L-BETA,GAMMA-DIPALMITOYL-ALPHA-PHOSPHATIDIC ACID DISODIUM SALT
2-乙酰基-1,3-茚满二酮
1-甲基-1,3-二氢-2H-苯并[d]咪唑-2-硫酮
N-叔丁氧羰基-4-氧代-L-脯氨酸叔丁酯
1-异丙基氨基-9,10-蒽二酮
PYRIDOXAL-5-PHOSPHATE 5-磷酸吡哆醛
2-氰基-4-氟-6-甲基苯甲酸甲酯
ARISTOLACTAM-AII
5-FORMYLSALICYLIC ACID
L-BETA,GAMMA-DIPALMITOYL-ALPHA-PHOSPHATIDIC ACID DISODIUM SALT
2-乙酰基-1,3-茚满二酮
Raw Materials for 2-ETHYLCAPROIC ACID
Downstream Products for 2-ETHYLCAPROIC ACID