초산 이소아밀
아이소아밀아세테이트 · *3-Methyl-1-butanolacetate,초산펜틸 · 아세트산아이소아밀 · 초산이소아밀 · 이소아밀아세테이트 · 아이소아밀 아세테이트 · 1-아세톡시-3-메틸뷰테인 · 3-메틸-1-뷰탄올, 1-아세테이트

식별자 및 물리적 특성
| CAS No. | 123-92-2 |
|---|---|
| 분자식 | C7H14O2 |
| 평균 분자량 | 130.18 g/mol |
| 단동위원소 질량 | 130.09937969 g/mol |
| SMILES | CC(=O)OCCC(C)C |
| InChIKey | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| PubChem CID | 31276 |
| ChEMBL | CHEMBL42013 |
| ChEBI | CHEBI:31725 |
| EC No. | 204-662-3 |
| DTXSID | DTXSID9025453 |
| 현지명 | 초산 이소아밀 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 86.9 |
| 물질 분류 | Flammable agents - 3rd degree |
| Solvents | Solvents -> Esters (<C12) |
| 화장품 | Cosmetic ingredients (Isoamyl Acetate) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Isoamyl acetate) -> IFRA transparency List |
| LogP(분배 계수) | log Kow = 2.252.132.55 |
| 냄새 | Pear-like odorFruity, banana, sweet, fragrant, powerful odorAt room temperature, the low molecular- weight ester isoamyl acetate (IAA)... is a liquid with an intense, but pleasant banana-like odor.Sweet fruity smell바나나 같은 냄새 |
| 맛 | Bittersweet taste reminiscent of pear ... Taste characteristics at 30 ppm: sweet fruity, banana-like with a green ripe nuance.Slight apple taste |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.876 at 59 °F (USCG, 1999) - Less dense than waterwill float0.876 at 15 °C/4 °CDENSITY OF SATURATED AIR 1.03 (AIR= 1)Relative density (water = 1): 0.870.868-0.8780.876 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Viscosity | 1.030 cP at 8.97 °C0.872 cP at 19.91 °C. |
| 녹는점 | -78 °C (lit.) |
| 끓는 점 | 142 °C/756 mmHg (lit.) |
| 증기 밀도 | 4.5 (vs air) |
| 증기압 | 5 mm Hg ( 25 °C) |
| 굴절률 | n20/D 1.4(lit.) |
| FEMA | 2055 | ISOAMYL ACETATE |
| 인화점 | 77 °F |
| 저장 조건 | Store at +5°C to +30°C. |
| 용해도 | 에탄올: 용해성1ml/3ml, 투명, 무색(60%에탄올) |
| 물리적 상태 | liquid |
| 색상 | 무색의 |
| pH | 7 |
| 생물학적 소스 | synthetic |
| 향취 유형 | 과일 같은 |
| 폭발한계 | 1-10%(V) |
| 용해도 | 0.20g/100mL. 약간 용해됨 |
| 비열 | Cp(liquid): 1.91 J/(g·K), at 25℃ |
| JECFA Number | 43 |
| Merck | 14,5111 |
| BRN | 1744750 |
| 헨리 상수 | 10.25 at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| 유전율 | 5.6(20℃) |
| 화장품 원료 기능 | 용제 |
| InChI | 1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
| InChIKey | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(C)=O |
| LogP(분배 계수) | 2.7 at 35℃ |
| NIST | 1-Butanol, 3-methyl-, acetate(123-92-2) |
| EPA | Isoamyl acetate (123-92-2) |
화학적 성질
Isoamyl Acetate is a strongly fruity-smelling liquid and has been identified in many fruit aromas. It is the main component of banana aroma and is, therefore, also used in banana flavors. All isomers of amyl acetate are highly flammable, colorless to yellow, watery liquids. Isoamyl acetate has a fruity, banana, sweet, fragrant, powerful odor with a bittersweet taste reminiscent of pear. If impure, the odor is strong, penetrating and almost shocking. In commercial practice, amyl invariably means isoamyl.
안전 및 규제
| GHS 분류 | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2937) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: 1-Butanol, 3-methyl-, acetateRegulation (EC) No 1831/2003 (amended)1-Butanol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 3-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/136891-Butanol, 3-methyl-, acetate: HSNO Approval: HSR001171 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 기타 안전 정보 | IMAP assessments - 1-Butanol, 3-methyl-, acetate: Human health tier I assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | FLAMMABLE. Flashback along vapor trail may occur. Vapor may explode if ignited in an enclosed area. When heated emits acrid fumes. When exposed to flames can react vigorously with reducing materials. (USCG, 1999)Flammable. Above 25 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.Highly flammable liquid when exposed to heat or flamecan react vigorously with reducing materials. Moderately explosive in the form of vapor when exposed to heat or flame. |
| 건강 유해성 | VAPOR: Irritating to eyes, nose and throat. If inhaled, will cause nausea, headache or dizziness. LIQUID: Irritating to skin and eyes. Harmful if swallowed. (USCG, 1999) |
| 유해성 요약 | Esters may induce narcosis in animal experiments, but workers' exposures are limited by irritating effects. See appendix in: [Dick RB, et al. Chemicals in the workplace: incorporating human neurobehavioral testing into the regulatory process. Am J Ind Med. 1998 May |
용도
개요
In commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal. Isoamyl acetate has a powerful, fruity odor with a bittersweet taste reminiscent of pear. If impure, the odor is strong, penetrating, and almost shocking. Usually prepared by esterification of commercial isoamyl alcohol with acetic acid.
출처
Reported to be found in a number of naturally occurring products, including apple, banana, cocoa bean, coffee, cognac, grape, peach, pear, pineapple and strawberry
용도
Isoamyl acetate is used to impart pear flavorto mineral waters and syrups, in perfumes, inthe manufacture of artificial silk or leather, inphotographic films, in dyeing textiles, and asa solvent.
일반 설명
Oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced .
제조 및 합성 방법
제조 방법
By the esterification of commercial isoamyl alcohol with acetic acid
생산 방법
The commerical-grade isoamyl acetate is prepared by the esterification of amyl alcohol (often fusel oil) with acetic acid and a small amount of sulfuric acid as the catalyst .