Diethylbenzylmalonat

Diethyl 2-benzylpropanedioate

HCID 69090CAS 607-81-8

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Grundinformationen

Standard-SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChIKey: ICZLTZWATFXDLP-UHFFFAOYSA-N
Summenformel: C14H18O4
Durchschnittliche Molmasse: 250,29 g/mol
Monoisotopische Masse: 250,12050906

Namen und Bezeichner

Bevorzugter Name: Diethyl 2-benzylpropanedioate
IUPAC: diethyl 2-benzylpropanedioate
Lokaler Name: Diethylbenzylmalonat
Englischer Name: Diethyl benzylmalonate
Summenformel: C14H18O4
Molmasse: 250.29

Namen und Synonyme

Diethyl benzylmalonate607-81-8Diethyl 2-benzylmalonatediethyl 2-benzylpropanedioateBenzylmalonic acid diethyl esterPropanedioic acid, (phenylmethyl)-, diethyl esterMalonic acid, benzyl-, diethyl esterMalonic acid, 2-benzyl-, diethyl esterNSC 87202-benzylmalonic acid diethyl esterEINECS 210-142-7NSC 41169

Weitere Namen anzeigen

NSC 631631AKOS BBS-00006590Diethyl benzylmaloteRacecadotril Impurity KDiethylBenzylmalonate>Diethyl benzylmalonate,97%

NSC-41169NSC-63163140Y0X0XN6PAI3-01359NSC-8720Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester1,1-BIS(ETHOXYCARBONYL)-2-PHENYLETHANEDTXSID4022078

Datenbank-Bezeichner

CAS: 607-81-8
PubChem CID: 69090
DTXSID: DTXSID4022078
UNII: 40Y0X0XN6P
EC Number: 210-142-7
Nikkaji: J134.657A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 8
Schwere Atome: 18
Formalladung: 0
Komplexität: 251

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP2.76

Physikochemische Eigenschaften

Siedepunkt: 162 · 162-163 °C/10 mmHg (lit.)
Dichte: 1.064 g/mL · 1.064 g/mL at 25 °C (lit.)
Dampfdruck: 0.26 Pa · 0.26Pa at 25℃
Brechungsindex: 20 · n20/D 1.486(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
pka: 12.56 · 12.56±0.46(Predicted)
Aggregatzustand: Colourless Liquid
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: immiscible
BRN: 615793 · 615793
InChI: 1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKey: ICZLTZWATFXDLP-UHFFFAOYSA-N
SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)OCC
LogP: 2.76 · 2.76
CAS Datenbank: 607 · 607-81-8(CAS DataBase Reference)
NIST chemische Informationen: Propanedioic acid, (phenylmethyl)-, diethyl ester(607-81-8)
EPA chemische Informationen: 2 · Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester (607-81-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (25%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Propanedioic acid, (phenylmethyl)-, diethyl ester

Status: Active Update: 17-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16822

Propanedioic acid, (phenylmethyl)-, diethyl ester: 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.

Hazard Classes and CategoriesAquatic Chronic 2 (25%)