아세토아세트산이소부틸에스테르
Isobutyl acetoacetate
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기본 정보
- CAS
7779-75-1- 표준 SMILES
CC(=O)CC(=O)OCC(C)C- InChIKey
ZYXNLVMBIHVDRH-UHFFFAOYSA-N- 분자식
- C8H14O3
- 평균 분자량
- 158.19 g/mol
- 단동위원소 질량
- 158.09429431
개요
2-Methylpropyl 3-oxobutanoate is an oxo carboxylic acid.
이름 및 식별자
- 우선 이름
- Isobutyl acetoacetate
- IUPAC
- 2-methylpropyl 3-oxobutanoate
- 현지명
- 아세토아세트산이소부틸에스테르
- 영어명
- Isobutyl acetoacetate
- 분자식
- C8H14O3
- 분자량
- 158.2
이름 및 동의어
Isobutyl acetoacetateIsobutyl 3-oxobutanoate2-Methylpropyl 3-oxobutanoateButanoic acid, 3-oxo-, 2-methylpropyl esterAcetoacetic acid, isobutyl esterIsobutyl 3-ketobutyrateIsobutyl 3-ketobutanoate2-Methyl-1-propyl acetoacetate5HI9DAL68ZFEMA No. 2177UNII-5HI9DAL68ZAI3-36524
이름 더 보기
아세토아세트산이소부틸에스테르아이소뷰틸 아세토아세테이트ACIBIsobutyl Acetoacetate >Isobutyl acetoacetate(IBAA)2-Methylpropyl acetoacetateACETOACETIC ACID ISOBUTYL ESTERIsobutyl acetoacetate USP/EP/BPIsobutyl Acetoacetate, 98.0%(GC)
EINECS 231-937-5DTXSID3064805ZYXNLVMBIHVDRH-UHFFFAOYSA-ISOBUTYL ACETOACETATE [FHFI]RefChem:149074DTXCID0048004231-937-5InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
데이터베이스 식별자
- CAS
7779-75-1- PubChem CID
- 522677
- DTXSID
DTXSID3064805- ChEBI
CHEBI:173674- UNII
- 5HI9DAL68Z
- EC Number
- 231-937-5
- Nikkaji
- J133.554E
물성
구조 계산 물성보충 중
- XLogP
- 1.2
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 149
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.97
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
196.00 °C. @ 760.00 mm Hg
196 °C; 84.5 °C (11 mm Hg)
Refractive Index1.422-1.432
Physical Descriptioncolourless liquid; fruity taste; sweet, fruity odour of brandy
물리화학적 성질
- 녹는점
- 177 · 177-179 °C(Solv: ethyl ether (60-29-7))
- 끓는 점
- 100 °C/22 · 100 °C/22 mmHg (lit.)
- 밀도
- 0.98 g/mL · 0.98 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.424(lit.)
- FEMA
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.
Warning
H315 (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.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl ester
Butanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (14.3%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 2918.30.9000
- 기존화학 물질
- KE-25304
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE
응용 분야
개요Isobutyl 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.
용도Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
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.
상·하류 제품 정보
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하류 제품
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