Ethyl itaconate

HCID 75481

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Basic information

CAS: 2409-52-1
Standard SMILES: C=C(CC(=O)OCC)C(=O)OCC
InChIKey: ZEFVHSWKYCYFFL-UHFFFAOYSA-N
Molecular formula: C9H14O4
Average molar mass: 186.2 g/mol
Monoisotopic mass: 186.08920893

Names & identifiers

Preferred name: Ethyl itaconate
IUPAC: diethyl 2-methylidenebutanedioate
English name: Diethyl itaconate
Molecular formula: C9H14O4
Molecular weight: 186.21

Names & synonyms

Diethyl itaconate2409-52-1Itaconic acid diethyl esterdiethyl 2-methylidenebutanedioateButanedioic acid, methylene-, diethyl esterQP6YYJ8SBBSuccinic acid, methylene-, diethyl esterCCRIS 9508NSC 1794NSC-1794NSC 67389NSC-67389

Show more names

Diethyl 2-methylenesuccinateiethyl2-methylidenebutanedioatemethylene-succinicaciddiethylestermethylene-butanedioicacidiethylesterDiethyl itaconate, 95% (Custom work)

Butanedioic acid, 2-methylene-, 1,4-diethyl esterAI3-11186DIETHYL METHYLENESUCCINATEDTXSID5062390ITACONIC ACID, DIETHYL ESTER(METHYLENE)BUTANEDIOIC ACID DIETHYL ESTERRefChem:596238DTXCID2037003

Database identifiers

CAS: 2409-52-1
PubChem CID: 75481
DTXSID: DTXSID5062390
UNII: QP6YYJ8SBB
EC Number: 607-321-0
Nikkaji: J13.295K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 58.5 °C · 58.5°C
Boiling point: 228 °C · 228 °C
Density: 1.05 · 1.05
refractive index: 1.437 to · 1.4370 to 1.4400
Flash point: 108 °C · 108 °C
storage temp.: 2 · 2-8°C
solubility: soluble in Ethanol,Acetone,Ether,Benzene
form: clear liquid
color: Colorless to Almost colorless
Cosmetics Ingredients Functions: ANTIOXIDANTSKIN CONDITIONING - MISCELLANEOUSSKIN PROTECTINGHAIR CONDITIONING
FDA UNII: 6 YYJ8SBB · QP6YYJ8SBB
EPA Substance Registry System: Butanedioic acid, methylene-, diethyl ester (2409-52-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P304+P340-P305+P351+P338
Safety Statements: 23 · 23-24/25
TSCA: TSCA listed
HS Code: 2717198090 · 2717198090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, 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.