기본 정보
- CAS
539-90-2- 표준 SMILES
CCCC(=O)OCC(C)C- InChIKey
RGFNRWTWDWVHDD-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
Isobutyl butyrate is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It is functionally related to an isobutanol.
이름 및 식별자
- 우선 이름
- Isobutyl butyrate
- IUPAC
- 2-methylpropyl butanoate
- 현지명
- 아이소뷰틸뷰티르산
- 영어명
- Isobutyl butyrate
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
Isobutyl butyrate539-90-22-Methylpropyl butanoateIsobutyl n-butyrateButanoic acid, 2-methylpropyl esterIsobutyl butyrate (natural)EINECS 208-729-8UNII-827NDQ0P0WBRN 1747322827NDQ0P0Wiso-Butyl n-butyrateAI3-11267
이름 더 보기
아이소뷰틸뷰티르산아이소뷰틸뷰티르산(ISOBUTYLBUTYRATE)isobutyl butanoateNatural Isobutyl butyrateButanoicacid,2-methylpropylesterNSC 406938Isobutylbutyratmethyt butyrateIsobuyl Butyrate
NSC-406938ISOBUTYL BUTYRATE [FCC]DTXSID8047557CHEBI:87683FEMA 2187ISOBUTYL N-BUTYRATE [MI]4-02-00-00790 (Beilstein Handbook Reference)Isobutyl butanoic acid
데이터베이스 식별자
- CAS
539-90-2- PubChem CID
- 10885
- DTXSID
DTXSID8047557- ChEMBL
CHEMBL4648429
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 97.4
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl butyrate) -> IFRA transparency List
LogP2.760
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.858-0.863
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils; slightly soluble in water; insoluble in glycerol
1 ml in 8 ml 60% alcohol (in ethanol)
Boiling Point
156.90 °C. @ 760.00 mm Hg
157-158 °C
Refractive Index1.402-1.405
Physical Descriptioncolourless liquid with a sweet, fruity, apple-like, pineapple-like odour
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (100%): 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)
Aggregated GHS information provided per 1510 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-methylpropyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methylpropyl ester: Environment tier I assessment
DOT Hazard Classification
Isobutyl butyrate
Marine pollutant
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET5020000
- ridadr
- UN 3272 3/PG 3
- HS 번호
- 29156000
- risk_code
- 10-50/53-52/53
- hazard_code
- N
- safety_code
- 16-27-36/37/39-61-60
- 포장분류
- III
- 위험 등급
- 3.2
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-methylpropyl ester: ACTIVE
응용 분야
개요Isobutyl butyrate has a fruity odor reminiscent of apple or pineapple and a sweet flavor reminiscent of rum. May be prepared by esterification of butyric acid with isobutyl alcohol in the presence of concentrated H2S04; or by enzymatic action of hog pancreas on a mixture of isobutyl alcohol and butyric acid in the absence of water.
일반 설명Isobutyl butyrate is an aliphatic ester that can be used as a food flavoring agent. It is one of the volatile flavor compounds produced in ripening bananas.
제조 방법
By esterification of butyric acid with isobutyl alcohol in the presence of concentrated H2SO4, or by enzymatic action of hog pancreas on a mixture of isobutyl alcohol and butyric acid in the absence of water.
상·하류 제품 정보
상류 원료
공급사100 곳
国药集团化学试剂有限公司
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