Acetic Acid Isoamyl Ester
Isoamyl acetate
CAS: 123-92-2
Molecular Formula: C7H14O2
Acetic Acid Isoamyl Ester - Names and Identifiers
| Name | Isoamyl acetate |
| Synonyms | ACETATE AMYLE Isoamyl acetate acetated'isoamyle Isopentyl Acetate 3-methylbutyl acetate Acetic Acid Isoamyl Ester aceticacid,isopentylester Acetic acid, isopentyl ester Isoamylacetatemixtureofisomers IsoaMyl Acetate [for SpectrophotoMetry] Acetic Acid Isoamyl Ester3-Methylbutyl AcetateIsopentyl Acetate |
| CAS | 123-92-2 |
| EINECS | 204-662-3 |
| InChI | InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
Acetic Acid Isoamyl Ester - Physico-chemical Properties
| Molecular Formula | C7H14O2 |
| Molar Mass | 130.18 |
| Density | 0.876 g/mL at 25 °C (lit.) |
| Melting Point | -78 °C (lit.) |
| Boling Point | 142 °C/756 mmHg (lit.) |
| Flash Point | 77°F |
| JECFA Number | 43 |
| Water Solubility | 0.20 g/100 mL. Slightly soluble |
| Solubility | ethanol: soluble1ml/3ml, clear, colorless (60%ethanol) |
| Vapor Presure | 5 mm Hg ( 25 °C) |
| Vapor Density | 4.5 (vs air) |
| Appearance | neat |
| Color | Clear Colorless |
| Odor | Banana-like odor |
| Exposure Limit | TLV-TWA 100 ppm (～530 mg/m3)(ACGIH, MSHA, and OSHA); TLV-STEL125 ppm (～655 mg/m3); IDLH 3000 ppm(NIOSH). |
| Merck | 14,5111 |
| BRN | 1744750 |
| Storage Condition | Store at +5°C to +30°C. |
| Explosive Limit | 1-10%(V) |
| Refractive Index | n20/D 1.4(lit.) |
| Physical and Chemical Properties | Density 0.876 melting point -78°C boiling point 142°C (756 torr) refractive index 1.399-1.401 flash point 25°C water-soluble 0.20g/100 |
| Use | Used as standard substance, extractant and solvent for chromatographic analysis |
Acetic Acid Isoamyl Ester - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R10 - Flammable R66 - Repeated exposure may cause skin dryness or cracking R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S23 - Do not breathe vapour. S25 - Avoid contact with eyes. S2 - Keep out of the reach of children. 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. S16 - Keep away from sources of ignition. |
| UN IDs | UN 1104 3/PG 3 |
| WGK Germany | 1 |
| RTECS | NS9800000 |
| TSCA | Yes |
| HS Code | 29153900 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rat > 5000 mg/kg |
Acetic Acid Isoamyl Ester - Upstream Downstream Industry
| Raw Materials | Acetic acid Acetic acid 3-Methyl-1-butanol |
Acetic Acid Isoamyl Ester - Reference Information
| FEMA | 2055 | ISOAMYL ACETATE |
| Henry's Law Constant | 10.25 at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| LogP | 2.7 at 35℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| assay | was determined by method one in the ester determination method (OT-18). The amount of the sample was 800 mg. The equivalence factor (e) in the calculation is taken as 65.10. Or according to Gas chromatography (GT-10-4) using non-polar column method. |
| toxicity | ADI 0-3.7(FAO/WHO,1994).LD5016.6g/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drinks 28; Cold drinks 56; Candy 190; Baked goods 120; pudding 100; Gum 2700. Moderate limits (FDA § 172.515,2000). |
| Use | is widely used to configure a variety of fruit flavor, such as pear, banana and other types, it can also be applied in tobacco and daily cosmetic essence in proper amount and can be used in heavy flower flavor and heavy oriental flavor such as suxinlan, osmanthus fragrans, Hyacinth, etc, can give fresh flowers and fruit head aroma and the effect of regulating the aroma, the dosage is often <1%. It is also suitable for the fragrant type of Michelia. It is also the main flavor of raw pear and banana flavor. It is also used in Apple, pineapple, cocoa, cherry, grape, Rubus, strawberry, peach, caramel, cola, cream, coconut, vanilla bean and other types. Also commonly used in alcohol, tobacco flavor. isoamyl acetate is a kind of edible flavor allowed by regulations in China, which can be used to prepare strawberry, pineapple, bayberry, pear, apple, grape, banana and other fruit flavor, dosage according to the normal production needs, generally in the chewing gum 2700mg/kg; Candy in 190mg/kg; Cake in 120mg/kg; Ice cream in 56mg/kg; Soft drinks in 28mg/kg. isoamyl acetate is an important solvent, which can dissolve nitrocellulose, glycerol tripine Ester, vinyl resin, coumarone resin, rosin, frankincense, Dama resin, Shanda resin, castor oil, etc. In Japan, 80% of this product is used as spices, with strong fruit flavor, like pear, banana, apple and other aroma. Therefore, it is widely used as a variety of edible fruit flavor. In tobacco flavor, daily cosmetic flavor also has the right amount of application. It is also used for the extraction of rayon, dye, artificial Pearl and penicillin. GB 2760~96 is the allowable edible flavor. It can also be used as a solvent. For the preparation of pear and banana flavor of the main raw materials. Commonly used in alcohol and tobacco flavor, also used in Apple, pineapple, cocoa, cherry, grape, strawberry, peach, cream, coconut and other flavor preparation. used as chromatographic analysis standard substance, extractant and solvent solvent, chromium determination, photography, printing and dyeing, iron, cobalt, nickel extractant. |
| production method | acetic acid and isoamyl alcohol separated from fusel oil are esterified under sulfuric acid catalysis. obtained by esterification of acetic acid and isoamyl alcohol. In the acetic acid and pentanol mixture, sulfuric acid is added to carry out esterification reaction, then neutralized with sodium carbonate (or caustic soda), dehydrated with calcium chloride to obtain crude ester, and then purified by distillation to obtain the finished product. isoamyl acetate is present in banana and cocoa beans, and pentanol, which is obtained from fusel oil in industry, is used as raw material. Isoamyl alcohol and sulfuric acid were added to glacial acetic acid and heated to reflux for reaction. The esterification was complete when the temperature at the top of the fractionation column reached 132 °c. After cooling, it is washed with water, neutralized with 10% NaOH solution, washed with water until neutral, finally dried with anhydrous calcium chloride and distilled, and the fraction at 138~143 ° C. Is collected as the product. CH3COOH(CH3)2CHCH2CH2OH[H2SO4]→CH3COOCH2CH2CH(CH3)2+H2O |
| category | flammable liquid |
| toxicity grade | low toxicity |
| Acute toxicity | oral-rat LD50: 16600 mg/kg |
| explosive hazard characteristics | mixture of vapor and air can be exploded |
| flammability hazard characteristics | flammable; Spicy and irritating smoke released from fire scene |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Storage and transportation is separated from oxidant |
| extinguishing agent | dry powder, carbon dioxide, foam, water mist |
| Occupational Standard | TWA 525 mg/m3; Tel 650 mg/m3 |
| spontaneous combustion temperature | 680 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-and health-threatening concentrations | 1,000 ppm |
Last Update：2024-04-10 22:29:15
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Raw Materials for Acetic Acid Isoamyl Ester