기본 정보
- 표준 SMILES
CC1(C)OC(=O)CC(=O)O1- InChIKey
GXHFUVWIGNLZSC-UHFFFAOYSA-N- 분자식
- C6H8O4
- 평균 분자량
- 144.12 g/mol
- 단동위원소 질량
- 144.04225874
개요
structure given in first source
이름 및 식별자
- 우선 이름
- 2,2-Dimethyl-1,3-dioxane-4,6-dione
- IUPAC
- 2,2-dimethyl-1,3-dioxane-4,6-dione
- 현지명
- 2,2-디메틸-1,3-디옥산-4,6-디온
- 영어명
- 2,2-Dimethyl-1,3-dioxane-4,6-dione
- 분자식
- C6H8O4
- 분자량
- 144.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2033-24-1- PubChem CID
- 16249
- DTXSID
DTXSID7051846- UNII
- DD139RP1SC
- EC Number
- 217-992-8
- Nikkaji
- J7.852B
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 164
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 92 · 92-96 °C(lit.)
- 끓는 점
- 182.71 °C · 182.71°C (rough estimate)
- 밀도
- 1.1311 · 1.1311 (rough estimate)
- 증기압
- 0.044 · 0.044-133Pa at 25℃
- 굴절률
- 1.4434 · 1.4434 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 5 %, · 디옥산: 용해성 5%, 투명하거나 매우 약간 흐릿함, 무색 내지 희미한 노란색
- 산도 계수 (pKa)
- 5.1 · 5.1(at 25℃)
- 물리적 상태
- 결정 또는 분말
- 색상
- 갈색을 띤 흰색에서 베이지색 갈색
- 수용성
- 2.5 g/100mL · 2.5g/100mL(20℃)
- Merck
- 14 · 14,5817
- BRN
- 117310 · 117310
- InChI
- 1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
- InChIKey
- GXHFUVWIGNLZSC-UHFFFAOYSA-N
- SMILES
- CC1(C)OC(=O)CC(=O)O1
- LogP
- -1.58 · -1.58-4.786 at 25℃
- NIST
- 1 · 1,3-Dioxane-4,6-dione, 2,2-dimethyl-(2033-24-1)
- EPA
- 1 · 1,3-Dioxane-4,6-dione, 2,2-dimethyl- (2033-24-1)
화학적 성질
The compound appears as white to beige crystals. It has a melting point of 94-95℃ (decomposition), is insoluble in water, and is soluble in ethanol and acetone.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 26.1% (12 of 46) of reports.
Warning
H315 (39.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,3-Dioxane-4,6-dione, 2,2-dimethyl-
Status: Active Update: 09-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18635
1,3-Dioxane-4,6-dione, 2,2-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- JH0800000
- HS 번호
- 29322090
- risk_code
- 36/37/38-45
- hazard_code
- Xi,T
- safety_code
- 37/39-24/25-53-45-36-26
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-11336
- F 고인화성물질
- 10-21
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
개요Meldrum's acid, also known as 2,2-dimethyl-1,3-dioxane-4,6-dione, is an organic compound with the formula C6H8O4. The compound was first made in 1908 by Andrew Norman Meldrum by a condensation reaction of malonic acid with acetone in acetic anhydride and sulfuric acid. Meldrum misidentified the structure as a β-lactone of β-hydroxyisopropylmalonic acid. Yet Meldrum's acid has a high acidity with a pKa of 4.97, because like ascorbic acid, deprotonation at the methylene next to the carbonyls produces a stable enolate. Because of this property Meldrum's acid like malonic acid is a reactant in Knoevenagel condensations.
용도Meldrum's acid serves as an intermediate in a variety of organic synthesis reactions. It is commonly used as an alternative to acyclic malonic esters and generally acts as a C3O2 synthon in organic synthesis.
일반 설명2,2-Dimethyl-1,3-dioxane-4,6-dione (Meldrum′s acid) is widely used in organic synthesis, especially for multiple C-C bond formations due to its adequate acidity (pKa 4.83) and steric rigidity. Knoevenagel condensation reaction between aldehydes and Meldrum′s acid are accelerated in ionic liquids.
제조 방법
2,2-Dimethyl-1,3-dioxane-4,6-dione (Meldrum's acid)is usually prepared by condensation of malonic acid with acetone in acetic anhydride in the presence of sulfuric acid. Excellent yield of the product was achieved when acetic anhydride was added in a slow, controlled manner to a mixture of acetone, malonic acid and an acid catalyst.
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