Diethyl diethylmalonate

HCID 66165

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Basic information

CAS: 77-25-8
Standard SMILES: CCOC(=O)C(CC)(CC)C(=O)OCC
InChIKey: ZKBBUZRGPULIRN-UHFFFAOYSA-N
Molecular formula: C11H20O4
Average molar mass: 216.27 g/mol
Monoisotopic mass: 216.13615912

Names & identifiers

Preferred name: Diethyl diethylmalonate
IUPAC: diethyl 2,2-diethylpropanedioate
English name: Diethyl diethylmalonate
Molecular formula: C11H20O4
Molecular weight: 216.27

Names & synonyms

Diethyl diethylmalonateDiethyl 2,2-diethylmalonatePropanedioic acid, diethyl-, diethyl esterDiethylmalonic esterDiethylmalonic acid diethyl esterDiethylmalonate diethyl esterDiethyl 3,3-pentanedicarboxylateDiethylmalonic acid, diethyl esterUNII-CEH13944YQMalonic acid, diethyl-, diethyl esterCEH13944YQNSC 8710

Show more names

DEDEMETHYL DIETHYLMALONATEDiethyldiethylmalonatDIETHYL DIETHYLMALOTEDithyl2,2-diethylmalonate

NSC-8710EINECS 201-016-2AI3-05640DTXSID00588072,2-Diethylpropanedioic acid 1,3-diethyl esterDIETHYL DIETHYLMALONATE [MI]Propanedioic acid, 2,2-diethyl-, 1,3-diethyl esterRefChem:133411

Database identifiers

CAS: 77-25-8
PubChem CID: 66165
DTXSID: DTXSID0058807
UNII: CEH13944YQ
EC Number: 201-016-2
Nikkaji: J36.622F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 15
Formal charge: 0
Complexity: 199

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 228 · 228-230 °C (lit.)
Density: 0.99 g/mL · 0.99 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.423(lit.)
Flash point: 202 °F · 202 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol (Sparingly)
form: Oil
color: Clear Colourless
Specific Gravity: 0.988 · 0.988 (20/4℃)
Merck: 14 · 14,3823
InChI: 1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3
InChIKey: ZKBBUZRGPULIRN-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)(CC)C(=O)OCC
LogP: 2.463 · 2.463 (est)
CAS DataBase Reference: 77 · 77-25-8(CAS DataBase Reference)
FDA UNII: 13944 YQ · CEH13944YQ
EPA Substance Registry System: Propanedioic acid, diethyl-, diethyl ester (77-25-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29171900 · 29171900
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Propanedioic acid, diethyl-, diethyl ester

Status: Active Update: 03-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18889

Propanedioic acid, diethyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29171900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313