1,4-Diethyl 2-formylbutanedioate

HCID 231500CAS 5472-38-8

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Basic information

Standard SMILES: CCOC(=O)CC(C=O)C(=O)OCC
InChIKey: LHHLYOVYBZWIGM-UHFFFAOYSA-N
Molecular formula: C9H14O5
Average molar mass: 202.2 g/mol
Monoisotopic mass: 202.08412355

Names & identifiers

Preferred name: 1,4-Diethyl 2-formylbutanedioate
IUPAC: diethyl 2-formylbutanedioate
English name: Diethyl formylsuccinate
Molecular formula: C9H14O5
Molecular weight: 202.2

Names & synonyms

1,4-DIETHYL 2-FORMYLBUTANEDIOATERefChem:416753858-945-7diethyl 2-formylsuccinate5472-38-8diethyl 2-formylbutanedioateDIETHYL FORMYLSUCCINATEMFCD00056287Butanedioic acid, formyl-, diethyl esterNSC27890diethyl2-formylsuccinatediethyl-2-formylsuccinate

Show more names

Diethyl 2-formylsuccinate - [D71023]Butanedioic acid,2-forMyl-, 1,4-diethyl ester

iethyl2-formylbutanedioateDiethyl 2-formylbutanedioatdiethyl (RS)-formylsuccinateSCHEMBL271883DTXSID90282752LHHLYOVYBZWIGM-UHFFFAOYSA-NFAA472382-Formyl-succinic acid diethyl ester

Database identifiers

CAS: 5472-38-8
PubChem CID: 231500
DTXSID: DTXSID90282752
EC Number: 858-945-7
Nikkaji: J46.902E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Boiling point: 260.32 °C · 260.32°C (rough estimate)
Density: 1.184 · 1.1840 (rough estimate)
refractive index: 1.4486 · 1.4486 (estimate)
storage temp.: 2 · 2-8°C
pka: 6.85 · 6.85±0.59(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501