Glutamic acid diethyl ester

HCID 73961CAS 16450-41-2

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Basic information

Standard SMILES: CCOC(=O)CC[C@H](N)C(=O)OCC
InChIKey: HERPVHLYIHBEFW-ZETCQYMHSA-N
Molecular formula: C9H17NO4
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.11575802

Overview

glutamic acid antagonist; RN given refers to (L)-isomer

Names & identifiers

Preferred name: Glutamic acid diethyl ester
IUPAC: diethyl (2S)-2-aminopentanedioate
English name: Diethyl glutamate
Molecular formula: C9H17NO4
Molecular weight: 203.24

Names & synonyms

Glutamic acid diethyl ester16450-41-2Glutamyl diethyl esterL-Glutamate diethylester54QM1L3N85DTXSID90167772RefChem:587226DTXCID4090263Diethyl L-glutamateDiethyl glutamateL-GLUTAMIC ACID DIETHYL ESTERL-Glutamic acid, diethyl ester

Show more names

Diethyll-glutamateGlutamic acid diethylGLUTAMATEDIETHYLESTERL-Glutamic acid diethylDIETHYL GLUTAMATE USP/EP/BPiethyl(2S)-2-aminopentanedioate(S)-2-Aminoglutaric acid diethyl

(S)-DIETHYL 2-AMINOPENTANEDIOATEdiethyl (2S)-2-aminopentanedioateGlutamic acid, diethyl esterGlutamic acid, diethyl ester, L-L-Glutamic acid, 1,5-diethyl ester.alpha.,.gamma.-Diethyl glutamateL-Glutamic acid .alpha.,.gamma.-diethyl esterUNII-54QM1L3N85

Database identifiers

CAS: 16450-41-2、55895-85-7
PubChem CID: 73961
DTXSID: DTXSID90167772
UNII: 54QM1L3N85
EC Number: 637-244-8
Nikkaji: J60.792D

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

CosmeticsAntistatic; Hair conditioning

Physicochemical properties

Melting point: 114 · 114-116 °C
Boiling point: 120 · 120-123 °C(Press: 7 Torr)
Density: 1.08 · 1.080±0.06 g/cm3(Predicted)
pka: 7.12 · 7.12±0.35(Predicted)
Cosmetics Ingredients Functions: HAIR CONDITIONINGSKIN CONDITIONINGANTISTATIC
EWG's Food Scores: 1 · 1
FDA UNII: 54 QM1L3N85 · 54QM1L3N85

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Drugs used to prevent SEIZURES or reduce their severity.

A loosely defined grouping of drugs that have effects on psychological function. Here the psychotropic agents include the antidepressive agents, hallucinogens, and tranquilizing agents (including the antipsychotics and anti-anxiety agents).

Drugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.

Uses & manufacturing

Use ClassificationCosmetics -> Antistatic; Hair conditioning

Applications · 1 item

UsesDiethyl glutamate has been attributed synergistic effect upon fragrance mixtures (perfume compositions, etc.). A French patent covers its use as a fragrance-enhancing additive, but experiments seem to confirm that the material is not a universal synergist.