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2-Aminoheptanoic Acid
CAS: 1115-90-8 | C7H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-90-8
Molecular Formula:
C7H15NO2
Molecular Weight:
145.202 g/mol
Names and Synonyms:
2-Aminoheptanoic Acid
NSC 20146
Heptyline
Homonorleucine
(±)-2-Aminoheptanoic acid
α-DL-Aminoheptanoic acid
DL-Homonorleucine
2-Aminoheptanoic acid
Heptanoic acid, 2-amino-, (±)-
Heptanoic acid, 2-amino-, DL-
Heptanoic acid, 2-amino-
Identifiers:
SMILES:
CCCCCC(N)C(=O)O
InChI:
InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
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 | 145.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.11027872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 0.9786000000000001 | RDKit |
| molecular_mass | 145.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=RDFMDVXONNIGBC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 274 °C (decomp) None | Legacy Database |
| cas-name | 2-Aminoheptanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.75319999999999 | RDKit |
