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L-Glutamic Acid, 1,5-Diethyl Ester, Hydrochloride (1:1)
CAS: 1118-89-4 | C9H18ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-89-4
Molecular Formula:
C9H18ClNO4
Molecular Mass:
239.70 g/mol
Names and Synonyms:
L-Glutamic Acid, 1,5-Diethyl Ester, Hydrochloride (1:1)
L-Glutamic acid, 1,5-diethyl ester, hydrochloride (1:1)
Glutamic acid, diethyl ester, hydrochloride, L-
L-Glutamic acid, diethyl ester, hydrochloride
Diethyl L-glutamate hydrochloride
Diethyl glutamate hydrochloride
Glutamic acid diethyl ester hydrochloride
NSC 12960
NSC 17007
(S)-1,5-Diethoxy-1,5-dioxopentan-2-amine hydrochloride
(S)-Diethyl 2-aminopentanedioate hydrochloride
Identifiers:
SMILES:
CCOC(=O)CC[C@H](N)C(=O)OCC.Cl
InChI:
InChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1
Key Properties
Melting Point
112-113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.70 g/mol | CAS Common Chemistry |
| 239.69899999999996 g/mol | RDKit | |
| 239.092435736 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CCC(N)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WSEQLMQNPBNMSL-FJXQXJEOSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, 1,5-diethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 0.6418999999999999 | RDKit |
| Molar Refractivity | 57.723400000000034 | RDKit |
