아세토아세트산이소부틸에스테르
아세토아세트산이소부틸에스테르 · 아이소뷰틸 아세토아세테이트 · BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER · ACIB · ISOBUTYL ACETOACETATE · Isobutyl 3-oxobutanoate · Isobutyl Acetoacetate >Isobutyl acetoacetate(IBAA) · 2-Methylpropyl acetoacetate
식별자 및 물리적 특성
| CAS No. | 7779-75-1 |
|---|---|
| 분자식 | C8H14O3 |
| 평균 분자량 | 158.19 g/mol |
| 단동위원소 질량 | 158.09429431 g/mol |
| SMILES | CC(=O)CC(=O)OCC(C)C |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| PubChem CID | 522677 |
| ChEBI | CHEBI:173674 |
| EC No. | 231-937-5 |
| DTXSID | DTXSID3064805 |
| 현지명 | 아세토아세트산이소부틸에스테르 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 149 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.970.98 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in watersoluble in alcohol and oil(in ethanol) |
| 끓는 점 | 196.00 °C. @ 760.00 mm Hg196 °C84.5 °C (11 mm Hg)100 °C/22 mmHg (lit.) |
| 굴절률 | 1.422-1.432n20/D 1.424(lit.) |
| Physical Description | colourless liquidfruity tastesweet, fruity odour of brandy |
| 녹는점 | 177-179 °C(Solv: ethyl ether (60-29-7)) |
| FEMA | 2177 | ISOBUTYL ACETOACETATE |
| 인화점 | 173 °F |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 10+-.0.46(Predicted) |
| 색상 | 투명한 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 달콤한 와인 브랜디 과일향 |
| 향취 유형 | 과일 같은 |
| JECFA Number | 597 |
| BRN | 1761405 |
| InChI | 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| SMILES | CC(C)COC(=O)CC(C)=O || CC(C)COC(=O)CC(C)=O |
| LogP(분배 계수) | 1.60 |
| NIST | Butanoic acid, 3-oxo-, 2-methylpropyl ester(7779-75-1) |
| EPA | Butanoic acid, 3-oxo-, 2-methylpropyl ester (7779-75-1) |
화학적 성질
Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.WarningH315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl esterButanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (14.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 2918.30.9000 |
| 기존화학 물질 | KE-25304 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
Isobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
용도
Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
제조 및 합성 방법
제조 방법
From isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.