Back to Search
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 Weight:
131.175 g/mol
Names and Synonyms:
Dl-Isoleucine
NSC 9958
DL-Ile
(±)-Isoleucine
DL-Isoleucine
Isoleucine, DL-
Isoleucine
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.44439999999999996 | RDKit |
| molecular_mass | 131.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(C)CC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=AGPKZVBTJJNPAG-LXDRQGDMNA-N None | Legacy Database |
| cas-melting-point | 95-96 °C None | Legacy Database |
| cas-name | DL-Isoleucine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.06619999999998 | RDKit |
