Methyl 5-oxo-DL-prolinate

HCID 500249

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Basic information

CAS: 54571-66-3
Standard SMILES: COC(=O)C1CCC(=O)N1
InChIKey: HQGPKMSGXAUKHT-UHFFFAOYSA-N
Molecular formula: C6H9NO3
Average molar mass: 143.14 g/mol
Monoisotopic mass: 143.05824315

Names & identifiers

Preferred name: Methyl 5-oxo-DL-prolinate
IUPAC: methyl 5-oxopyrrolidine-2-carboxylate
English name: 5-OXO-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER
Molecular formula: C6H9NO3
Molecular weight: 143.14

Names & synonyms

methyl 5-oxopyrrolidine-2-carboxylateMethyl 5-oxo-DL-prolinateEINECS 259-233-3DTXSID30969818RefChem:817169DTXCID30220456259-233-354571-66-3Methyl DL-pyroglutamate5-Oxo-pyrrolidine-2-carboxylic acid methyl esterMFCD03844651Proline, 5-oxo-, methyl ester

Show more names

AKOS 90262H-D-Pyr-OMeMethyl 5-oxoprolinateProline, 5-oxo-, Methylester5-Oxo-DL-proline methyl ester(±)-5-Oxoproline methyl ester

DL-Proline, 5-oxo-, methyl ester5-Oxopyrrolidine-2-carboxylic Acid Methyl EsterDL-Pyroglutamic Acid Methyl EsterCS-D0636Methyl 2-pyrrolidinone-5-carboxylatemethyl 2-oxopyrrolidine-5-carboxylateAB08715AS-18409

Database identifiers

CAS: 54571-66-3
PubChem CID: 500249
UNII: 84QZJ4CSH9
EC Number: 259-233-3
Nikkaji: J417.449F

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 166

Experimental & physicochemical properties

Kovats Retention Index1390.9；1392.2

Physicochemical properties

Melting point: 21 · 21-23℃ lit.
Boiling point: 133 · 133-135℃/1mm
Density: 1.204 · 1.204
refractive index: 1.485 · 1.4850
storage temp.: Inert atmosphere,Room Temperature
form: Solid
pka: 14.65 · 14.65±0.40(Predicted)
color: Colorless to Brown
InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey: HQGPKMSGXAUKHT-BYPYZUCNSA-N
SMILES: C(OC)(=O)[C@@H]1CCC(=O)N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2933790090 · 2933790090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.