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Arginine Acetate
CAS: 71173-62-1 | C8H18N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71173-62-1
Molecular Formula:
C8H18N4O4
Molecular Mass:
234.26 g/mol
Names and Synonyms:
Arginine Acetate
L-Arginine, acetate (1:1)
L-Arginine, monoacetate
Arginine, acetate, L-
Arginine acetate
Identifiers:
SMILES:
CC(=O)O.N=C(N)NCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C6H14N4O2.C2H4O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4)/t4-;/m0./s1
Key Properties
Melting Point
222-225 °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 | 234.26 g/mol | CAS Common Chemistry |
| 234.25599999999997 g/mol | RDKit | |
| 234.132805056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(O)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N4O2.C2H4O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZBJWQQAAQSQPL-WCCKRBBISA-N | CAS Common Chemistry |
| Melting Point | 222-225 °C | CAS Common Chemistry |
| Name | Arginine acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.51999999999998 Ų | RDKit |
| LogP | -1.2475299999999978 | RDKit |
| Molar Refractivity | 58.07180000000001 | RDKit |
