기본 정보
- 표준 SMILES
COC(CC(C)=O)OC- InChIKey
PJCCSZUMZMCWSX-UHFFFAOYSA-N- 분자식
- C6H12O3
- 평균 분자량
- 132.16 g/mol
- 단동위원소 질량
- 132.07864424
개요
4,4-Dimethoxy-2-butanone is a ketone.
이름 및 식별자
- 우선 이름
- 4,4-Dimethoxy-2-butanone
- IUPAC
- 4,4-dimethoxybutan-2-one
- 현지명
- 4,4-디메톡시-2-부타논
- 영어명
- Acetylacetaldehyde dimethyl acetal
- 분자식
- C6H12O3
- 분자량
- 132.16
이름 및 동의어
4,4-dimethoxybutan-2-one4,4-Dimethoxy-2-butanoneAcetylacetaldehyde dimethyl acetal2-Butanone, 4,4-dimethoxy-1,1-Dimethoxy-3-butanoneAcetoacetaldehyde dimethyl acetal3-Oxobutyraldehyde dimethyl acetal4,4-DimethoxybutanoneFormylacetone dimethyl acetalAcetylacetaldehyddimethylacetal3-Oxobutanal dimethyl acetal3-Ketobutyraldehyde dimethylacetal
이름 더 보기
3-옥소뷰틸알데하이드다이메틸아세탈4,4-디메톡시-2-부타논3-옥소뷰틸알데하이드 다이메틸아세탈아세틸아세트알데히드디메틸아세탈KBAAADMA4,4-dimethoxybutanon4,4-Dimethoxy-2-butanone (DMB)3-OXOBUTYRALDEHYDE DIMETHYLACETALFADMA
Acetoacetaldehyde, 1-(dimethyl acetal)FEMA No. 3381beta-Oxobutyraldehyde dimethyl acetalNSC 21538NSC 59721Acetoacetaldehyde 1-(dimethyl acetal)UNII-0IZ188B2ZAEINECS 226-605-1
데이터베이스 식별자
- CAS
5436-21-5- PubChem CID
- 228548
- DTXSID
DTXSID8052196- ChEBI
CHEBI:173539- UNII
- 0IZ188B2ZA
- EC Number
- 226-605-1
- Nikkaji
- J150.136D
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 86.3
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.993-0.998
Flavoring AgentsEU Flavoring substances
Solubility
slightly
(in ethanol)
Boiling Point
178.00 °C. @ 760.00 mm Hg
178 °C
Melting Point-83.00 °C. @ 760.00 mm Hg
Refractive Index1.414-1.424
Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -82 °C · -82 °C
- 끓는 점
- 70 · 70-73 °C/20 mmHg (lit.)
- 밀도
- 0.996 g/mL · 0.996 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.414(lit.)
- FEMA
- 3381 · 3381 | 3-OXOBUTANAL DIMETHYL ACETAL
- 인화점
- 121 °F · 121 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 천상의 곰팡내 나는 견과류 알코올성 쓴 맛
- 냄새 유형
- 미묘한
- 수용성
- 물에서 분해되다
- JECFA Number
- 593 · 593
- BRN
- 1702372 · 1702372
- InChI
- 1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
- InChIKey
- PJCCSZUMZMCWSX-UHFFFAOYSA-N
- SMILES
- COC(CC(C)=O)OC
- LogP
- 0.33 · 0.33
- NIST
- 2 · 2-Butanone, 4,4-dimethoxy-(5436-21-5)
- EPA
- 2 · 2-Butanone, 4,4-dimethoxy- (5436-21-5)
화학적 성질
Clear colorless to yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.6% (89 of 1598) of reports.
Warning
H226 (94.4%): 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 1598 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Butanone, 4,4-dimethoxy-
2-Butanone, 4,4-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4,4-dimethoxy- 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)
Status: Active Update: 25-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27682
2-Butanone, 4,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses somnolence and convulsions in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See 2-Butanone.
Hazard Classes and CategoriesFlam. Liq. 3 (94.4%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EL7592500
- ridadr
- UN 1989 3/PG 3
- HS 번호
- 29145000
- risk_code
- 10
- hazard_code
- F
- safety_code
- 16
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-11047
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
U.S. Production2020: 167,993 lb
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Butanone, 4,4-dimethoxy-: ACTIVE
응용 분야
용도Acetaldehyde dimethyl acetal is used as a flavoring agent. It is also used in the preparation of (R)-4,4-dimethoxy-2-butanol, pyrazoles and pyrimidines. Further, it is used in the preparation of N,N-diethyl-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]-pyrimidin-3-yl]acetamide and acetoacetaldehyde.
일반 설명4,4-Dimethoxy-2-butanone (Acetylacetaldehyde dimethylacetal) is a ketone.
상·하류 제품 정보
상류 원료
하류 제품
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