Diethylethylmalonat

Diethyl ethylmalonate

HCID 8610CAS 133-13-1

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Grundinformationen

Standard-SMILES: CCOC(=O)C(CC)C(=O)OCC
InChIKey: VQAZCUCWHIIFGE-UHFFFAOYSA-N
Summenformel: C9H16O4
Durchschnittliche Molmasse: 188,22 g/mol
Monoisotopische Masse: 188,10485899

Namen und Bezeichner

Bevorzugter Name: Diethyl ethylmalonate
IUPAC: diethyl 2-ethylpropanedioate
Lokaler Name: Diethylethylmalonat
Englischer Name: Diethyl ethylmalonate
Summenformel: C9H16O4
Molmasse: 188.22

Namen und Synonyme

DIETHYL ETHYLMALONATE133-13-1Diethyl 2-ethylmalonate1,3-diethyl 2-ethylpropanedioatePropanedioic acid, ethyl-, diethyl esterPropanedioic acid, 2-ethyl-, 1,3-diethyl esterMalonic acid, ethyl-, diethyl esterDiethyl ethylpropanedioate69G92OYR3MNSC 8706NSC-8706EINECS 205-093-3

Weitere Namen anzeigen

DEEMEthylmalonicesterEthylethylmalonateDiethylethylmalonatDiethyl EthylmaloteDIETHYL ETHYLAMAONATEDiethylEthylmalonate>Diethyl ethylmalonate,99%

2-ETHYLMALONIC ACID DIETHYL ESTERAI3-19481DTXSID7038739DIETHYL .ALPHA.-ETHYLMALONATEETHYLPROPANEDIOIC ACID DIETHYL ESTERDiethyl 2ethylmalonateRefChem:587220DTXCID5018739

Datenbank-Bezeichner

CAS: 133-13-1
PubChem CID: 8610
DTXSID: DTXSID7038739
UNII: 69G92OYR3M
EC Number: 205-093-3
Nikkaji: J38.404F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 13
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear colorless liquid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 0 °C · 0°C
Siedepunkt: 75 · 75-77 °C/5 mmHg (lit.)
Dichte: 1.004 g/mL · 1.004 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.416(lit.)
Flammpunkt: 191 °F · 191 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 2.87 g/l · 2.87g/l
Aggregatzustand: Liquid
pka: 13.17 · 13.17±0.46(Predicted)
Farbe: Clear colorless
PH: 4.46 at · 4.46 at 24.3℃ and 10g/L
Wasserlöslichkeit: immiscible
BRN: 607635 · 607635
InChI: 1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
InChIKey: VQAZCUCWHIIFGE-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)C(=O)OCC
LogP: 2.4 at · 2.4 at 30℃ and pH7.93
CAS Datenbank: 133 · 133-13-1(CAS DataBase Reference)
NIST chemische Informationen: Propanedioic acid, ethyl-, diethyl ester(133-13-1)
EPA chemische Informationen: Propanedioic acid, ethyl-, diethyl ester (133-13-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 45.5% (5 of 11) of reports.

Warning

H227 (54.5%): Combustible liquid [Warning Flammable liquids]

P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl ester

Status: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17932

Diethyl ethylmalonate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl malonate and Ethyl malonate.

Hazard Classes and CategoriesFlam. Liq. 4 (54.5%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29171990
risk_code: 36/37/38
Toxizität: LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rat > 2000 mg/kg
hazard_code: Xi
safety_code: 24/25-36-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

VerwendenDiethyl Ethylmalonate is used in the synthesis of HIV-1 reverse transcriptase inhibitors. Also used in the preparation of Peloruside A, a novel antimitotic agent used as a potential anti-cancer agent.