2,2-디메틸-1,3-디옥산-4,6-디온

2,2-Dimethyl-1,3-dioxane-4,6-dione

HCID 16249CAS 2033-24-1

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

2,2-Dimethyl-1,3-dioxane-4,6-dione2033-24-1Meldrum's acid1,3-Dioxane-4,6-dione, 2,2-dimethyl-Isopropylidene malonateCyclic isopropylidene malonateMalonic acid, cyclic isopropylidene ester2,2-Dimethyl-m-dioxane-4,6-dioneDD139RP1SCNSC-71902NSC-688343DTXSID7051846
이름 더 보기
2,2-디메틸-1,3-디옥산-4,6-디온Meldrum’s acidIsopropyl MalonateMie acidNSC 71902Meldrumic acid
RefChem:156318DTXCID5030402217-992-82,2-Dimethyl-1,3-dioxan-4,6-dioneMeldrums acidMFCD00006638Malonic acid cyclic isopropylidene estercycl-Isopropylidene malonate

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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesChemical shift
Physical DescriptionSolid; [Merck Index] White powder; [Alfa Aesar MSDS]

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

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 · 5건

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 · 3건

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.

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 1,3-Dioxane.
Hazard Classes and CategoriesSkin Irrit. 2 (39.1%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
JH0800000
HS 번호
29322090
risk_code
36/37/38-45
hazard_code
Xi,T

화학 및 산업

용도 및 제조

UsesUsed in organic synthesis; [Merck Index]
General Manufacturing Information1,3-Dioxane-4,6-dione, 2,2-dimethyl-: ACTIVE
응용 분야 · 3건

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 · 1건

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.

공급사50 곳

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