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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 Mass:
145.20 g/mol
Names and Synonyms:
2-Aminoheptanoic Acid
Heptanoic acid, 2-amino-
Heptanoic acid, 2-amino-, DL-
Heptanoic acid, 2-amino-, (±)-
2-Aminoheptanoic acid
DL-Homonorleucine
α-DL-Aminoheptanoic acid
(±)-2-Aminoheptanoic acid
Homonorleucine
Heptyline
NSC 20146
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)
Key Properties
Melting Point
274 °C (decomp)
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 | 145.20 g/mol | CAS Common Chemistry |
| 145.202 g/mol | RDKit | |
| 145.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RDFMDVXONNIGBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminoheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.9786000000000001 | RDKit |
| Molar Refractivity | 39.75319999999999 | RDKit |
