Diethyl allylmalonate (HCID 74900)

이름 및 식별자

우선 이름: Diethyl allylmalonate
IUPAC: diethyl 2-prop-2-enylpropanedioate
현지명: 알릴말론산디에틸에스테르
영어명: Diethyl allylmalonate
분자식: C10H16O4
분자량: 200.23

이름 및 동의어

Diethyl allylmalonate2049-80-1diethyl 2-prop-2-enylpropanedioatePropanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl esterM5ETZ38HUJ2-allylmalonic acid diethyl esterNSC-8777EINECS 218-072-9NSC-67393AI3-11069DTXSID30883787RefChem:133399

이름 더 보기

다이에틸알릴말로네이트알릴말론산디에틸에스테르다이에틸 알릴말로네이트NSC 8777Diethyl allylDiethyl allylmaloteALLYLDIETHYLMALONATEDiethyl allyimalonateDiethyl allylmalonate,97%Allylmalonic acid diethyl

DTXCID901023274218-072-9GDWAYKGILJJNBB-UHFFFAOYSA-NInChI=1/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3HDiethyl 2-allylmalonateEthyl allylmalonateAllylmalonic acid diethyl esterDiethyl prop-2-enylpropanedioate

데이터베이스 식별자

CAS: 2049-80-1
PubChem CID: 74900
DTXSID: DTXSID30883787
UNII: M5ETZ38HUJ
EC Number: 218-072-9
Nikkaji: J26.303F

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 8
무거운 원자 수: 14
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

끓는 점: 222 · 222-223 °C(lit.)
밀도: 1.015 g/mL · 1.015 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.431(lit.)
인화점: 160 °F · 160 °F
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 액체
산도 계수 (pKa): 12.63 · 12.63±0.46(Predicted)
색상: 무색투명~미황색
수용성: 물과 섞이거나 혼합하기 어렵지 않습니다.
BRN: 1709466 · 1709466
InChI: 1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey: GDWAYKGILJJNBB-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC=C)C(=O)OCC
LogP: 1.99 · 1.990 (est)
NIST: 2 · Propanedioic acid, 2-propenyl-, diethyl ester(2049-80-1)
EPA: 2 · Propanedioic acid, 2-propenyl-, diethyl ester (2049-80-1)

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Propanedioic acid, 2-propenyl-, diethyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: NA 1993 / PGIII
HS 번호: 29171990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester: INACTIVE

응용 분야

용도Diethyl allylmalonate is an important intermediates in syntheses of vitamins B1 and B6, barbiturates, non-steroidal anti-inflammatory agents, other numerous pharmaceuticals, agrochemicals and flavors and fragrances compounds.

제조 방법 · 1건

Diethyl allyl malonate is obtained by reacting diethyl malonate with allyl bromide. Under nitrogen atmosphere, to a 500 mL three-neck round bottom flask was added diethyl malonate (20 g), anhydrous potassium carbonate (43 g) and anhydrous CH3CN (200 mL). The reaction mixture was stirred at room temperature for 10 minutes, then allyl bromide (23 g) was slowly added to the reaction mixture at room temperature. The reaction mixture was heated to 80°C for 24 hours. The reaction mixture was cooled to room temperature and filtered through a bed of celite. The celite bed was washed with acetonitrile (100 mL) and the combined filtrates were concentrated to give diethyl allylmalonate (24 g) as a colorless liquid.