Diethyl methylmalonate (HCID 11857)

이름 및 식별자

우선 이름: Diethyl methylmalonate
IUPAC: diethyl 2-methylpropanedioate
현지명: 메틸말론산디에틸에스테르
영어명: Diethyl methylmalonate
분자식: C8H14O4
분자량: 174.19

이름 및 동의어

DIETHYL METHYLMALONATE609-08-5Diethyl 2-methylmalonateMethylmalonic acid diethyl esterPropanedioic acid, methyl-, diethyl esterdiethyl methylpropanedioateMalonic acid, methyl-, diethyl esterEthyl methylmalonatePropanedioic acid, 2-methyl-, 1,3-diethyl ester2-Methylmalonic acid diethyl esterEthyl methylmalonate (VAN)7KD9S8CQN2

이름 더 보기

다이에틸메틸말론에이트메틸말론산디에틸에스테르다이에틸 메틸말론에이트DIETHYL 2-METHYLPROPANEDIOATERARECHEM AL BI 0301DiethylisosuccinateDiethyl methylmaloteDiethyl methylmalonaDiethyl MethyMalonatedlethylmethylmalonate

NSC 8700NSC-8700EINECS 210-175-7diethyl alpha-methylmalonateDTXSID0060565DIETHYL .ALPHA.-METHYLMALONATEDiethyl 2methylmalonateRefChem:587247

데이터베이스 식별자

CAS: 609-08-5
PubChem CID: 11857
DTXSID: DTXSID0060565
UNII: 7KD9S8CQN2
EC Number: 210-175-7
Nikkaji: J43.453A

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear colorless liquid; [Acros Organics MSDS]

물리화학적 성질

끓는 점: 198 · 198-199 °C (lit.) 78-80 °C/10 mmHg
밀도: 1.022 g/mL · 1.022 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.413(lit.)
인화점: 170 °F · 170 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 1000 mg/l · 1000mg/l
산도 계수 (pKa): 13.13 · 13.13±0.46(Predicted)
물리적 상태: 액체
Specific Gravity: 1.013 · 1.013
색상: 무색의
수소이온지수(pH): 8 · 8 (1000mg/l, H2O, 20℃)
수용성: 섞일 수 없음
BRN: 637028 · 637028
InChI: 1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
InChIKey: UPQZOUHVTJNGFK-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)C(=O)OCC
LogP: 1.256 · 1.256 (est)
NIST: Propanedioic acid, methyl-, diethyl ester(609-08-5)
EPA: Propanedioic acid, methyl-, diethyl ester (609-08-5)

화학적 성질

Colorless mobile liquid. Slightly soluble in water, soluble in alcohol and oils.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75% (6 of 8) of all reports.

Warning

H315 (25%): 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 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Propanedioic acid, methyl-, diethyl ester

Status: Active Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18586

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Malonic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29171990
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-methyl-, 1,3-diethyl ester: ACTIVE

응용 분야 · 2건

용도Diethyl methylmalonate is used as intermediate for the syntheses of pharmaceuticals, e.g. non-steroidal anti-inflammatory agents with 2-acrylpropionic acid structures acrylpropionic acid structure. It is also used in the flavour and fragrance industries. Product Data Sheet

일반 설명Diethyl methylmalonate reacts with 2-cyclohexenone under abnormal Michael conditions form 2-(3-oxocyclohexyl)-2-cyclohexenone. It causes the alkylation of poly(chloromethylstyrene) during pahse transfer catalysis.