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Dl-Isoleucine
CAS: 443-79-8 | C6H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-79-8
Molecular Formula:
C6H13NO2
Molecular Mass:
131.18 g/mol
Names and Synonyms:
Dl-Isoleucine
Isoleucine
Isoleucine, DL-
DL-Isoleucine
(±)-Isoleucine
DL-Ile
NSC 9958
Identifiers:
SMILES:
CC[C@H](C)[C@H](N)C(=O)O
InChI:
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/s2
Key Properties
Melting Point
95-96 °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 | 131.18 g/mol | CAS Common Chemistry |
| 131.175 g/mol | RDKit | |
| 131.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGPKZVBTJJNPAG-LXDRQGDMNA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | DL-Isoleucine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.44439999999999996 | RDKit |
| Molar Refractivity | 35.06619999999998 | RDKit |
