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Molecule
L-Glutamic Acid, 1,5-Diethyl Ester, Hydrochloride (1:1)
CAS: 1118-89-4 · C9H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-89-4
- Molecular Formula
- C9H18ClNO4
- Molecular Mass
- 239.70 g/mol
Identifiers
CAS Registry Number
1118-89-4
SMILES
CCOC(=O)CC[C@H](N)C(=O)OCC.Cl
InChI Key
WSEQLMQNPBNMSL-FJXQXJEOSA-N
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
Names and Synonyms
- L-Glutamic Acid, 1,5-Diethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Glutamic acid, 1,5-diethyl ester, hydrochloride (1:1) Synonym
- Glutamic acid, diethyl ester, hydrochloride, L- Synonym
- L-Glutamic acid, diethyl ester, hydrochloride Synonym
- Diethyl L-glutamate hydrochloride Synonym
- Diethyl glutamate hydrochloride Synonym
- Glutamic acid diethyl ester hydrochloride Synonym
- NSC 12960 Synonym
- NSC 17007 Synonym
- (S)-1,5-Diethoxy-1,5-dioxopentan-2-amine hydrochloride Synonym
- (S)-Diethyl 2-aminopentanedioate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.70 g/mol | CAS Common Chemistry |
| 239.69899999999996 g/mol | RDKit | |
| 239.699 g/mol | RDKit | |
| 239.696 g/mol | chempirical lib | |
| 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 |
| 0.6419 | RDKit | |
| Molar Refractivity | 57.723400000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 239.092435736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 239.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18ClNO4.
