아세토아세트산이소부틸에스테르

Isobutyl acetoacetate

HCID 522677CAS 7779-75-1
부분 구조 검색유사 구조 찾기

기본 정보

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 물성

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

실험 및 물리화학적 성질

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.97
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; soluble in alcohol and oil

(in ethanol)

Boiling Point · 2건

196.00 °C. @ 760.00 mm Hg

196 °C; 84.5 °C (11 mm Hg)

Refractive Index1.422-1.432

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
2177 · 2177 | ISOBUTYL ACETOACETATE
인화점
173 °F · 173 °F

화학적 성질

Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 2건

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 · 3건

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

하류 제품

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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