기본 정보
- CAS
591-60-6- 표준 SMILES
CCCCOC(=O)CC(C)=O- InChIKey
REIYHFWZISXFKU-UHFFFAOYSA-N- 분자식
- C8H14O3
- 평균 분자량
- 158.19 g/mol
- 단동위원소 질량
- 158.09429431
개요
Butyl acetoacetate is an oxo carboxylic acid.
이름 및 식별자
- 우선 이름
- Butyl acetoacetate
- IUPAC
- butyl 3-oxobutanoate
- 현지명
- 아세토아세트산노르말부틸에스테르
- 영어명
- Acetoacetic acid n-butyl ester
- 분자식
- C8H14O3
- 분자량
- 158.2
이름 및 동의어
Butyl acetoacetateButyl 3-oxobutanoateButanoic acid, 3-oxo-, butyl esterAcetoacetic acid, butyl esterButyl 3-oxobutyrateButyl 3-ketobutyrateButylester kyseliny acetoctoveFEMA No. 2176EINECS 209-722-2NSC 97211Butylester kyseliny acetoctove [Czech]UNII-2W08J7H74O
이름 더 보기
뷰틸아세토아세트산아세토아세트산노르말부틸에스테르뷰틸아세토아세트산(BUTYLACETOACETATE)뷰틸 아세토아세테이트N-BUTYL ACETOACETATEFEMA 2176butyl3-oxobutyrateAcetoacetic acid butylButyl Acetoacetate >3-Oxobutyric acid butylACETOACETICN-BUTYLESTER
BRN 17614082W08J7H74ONSC-97211DTXSID3060453BUTYL ACETOACETATE [FHFI]4-03-00-01536 (Beilstein Handbook Reference)Butyl beta-ketobutyrateRefChem:122223
데이터베이스 식별자
- CAS
591-60-6- PubChem CID
- 11576
- DTXSID
DTXSID3060453
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 140
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.976
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
100.00 to 103.00 °C. @ 16.00 mm Hg
205 °C;100-103 °C (16 mm Hg)
Melting Point-35.6 °C
Refractive Index1.425-1.435
Physical Description
Liquid
Liquid
colourless liquid; fruity taste; sweet, brandy-like odour of fermented fruit
물리화학적 성질
- 녹는점
- -35.6 °C · -35.6°C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H227: Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, butyl ester
Butanoic acid, 3-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, butyl ester 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)
Butanoic acid, 3-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlammable liquids - Category 4
안전 데이터
- tsca
- TSCA listed
- rtecs
- AK5100000
- HS 번호
- 2918.30.9000
- 기존화학 물질
- KE-04181
화학 및 산업
용도 및 제조
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesIntermediate
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanoic acid, 3-oxo-, butyl ester: ACTIVE
응용 분야
용도ACETOACETIC ACID N-BUTYL ESTER can be used in various berry and fruit flavors, particularly for hard candy, etc. Concentrations are usually about 25 ppm in the finished product.
제조 방법
By heating butyl acetate and sodium or potassium butylate; from ethyl acetoacetate and n-butyl alcohol; by reacting diketene and butyl alcohol in the presence of acetic acid and pyridine.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
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