Diethyl methylmalonate (HCID 11857)

Namen und Bezeichner

Bevorzugter Name: Diethyl methylmalonate
IUPAC: diethyl 2-methylpropanedioate
Lokaler Name: Diethylmethylmalonat
Englischer Name: Diethyl methylmalonate
Summenformel: C8H14O4
Molmasse: 174.19

Namen und Synonyme

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

Weitere Namen anzeigen

DIETHYL 2-METHYLPROPANEDIOATERARECHEM AL BI 0301DiethylisosuccinateDiethyl methylmaloteDiethyl methylmalonaDiethyl MethyMalonatedlethylmethylmalonate

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 146

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear colorless liquid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Siedepunkt: 198 · 198-199 °C (lit.) 78-80 °C/10 mmHg
Dichte: 1.022 g/mL · 1.022 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.413(lit.)
Flammpunkt: 170 °F · 170 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 1000 mg/l · 1000mg/l
pka: 13.13 · 13.13±0.46(Predicted)
Aggregatzustand: Liquid
Wichte: 1.013 · 1.013
Farbe: Clear colorless
PH: 8 · 8 (1000mg/l, H2O, 20℃)
Wasserlöslichkeit: immiscible
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)
CAS Datenbank: 609 · 609-08-5(CAS DataBase Reference)
NIST chemische Informationen: Propanedioic acid, methyl-, diethyl ester(609-08-5)
EPA chemische Informationen: Propanedioic acid, methyl-, diethyl ester (609-08-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29171990
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

VerwendenDiethyl 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