Back to Search
(3R,4R)-3-(Aminomethyl)-4,5-Dimethylhexanoic Acid
CAS: 313651-25-1 | C9H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
313651-25-1
Molecular Formula:
C9H19NO2
Molecular Mass:
173.26 g/mol
Names and Synonyms:
(3R,4R)-3-(Aminomethyl)-4,5-Dimethylhexanoic Acid
Hexanoic acid, 3-(aminomethyl)-4,5-dimethyl-, (3R,4R)-
(3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid
Identifiers:
SMILES:
CC(C)[C@@H](C)[C@H](CN)CC(=O)O
InChI:
InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
Key Properties
Melting Point
163-165 °C @ Solvent: Methanol
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 | 173.26 g/mol | CAS Common Chemistry |
| 173.256 g/mol | RDKit | |
| 173.141578848 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(CN)C(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IASDTUBNBCYCJG-SFYZADRCSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | (3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.3281 | RDKit |
| Molar Refractivity | 48.79920000000001 | RDKit |
