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Acexamic Acid
CAS: 57-08-9 | C8H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-08-9
Molecular Formula:
C8H15NO3
Molecular Mass:
173.21 g/mol
Names and Synonyms:
Acexamic Acid
Hexanoic acid, 6-(acetylamino)-
Hexanoic acid, 6-acetamido-
6-(Acetylamino)hexanoic acid
Acexamic acid
6-Acetamidohexanoic acid
ε-Acetamidocaproic acid
6-Acetamidocaproic acid
N-Acetyl-ε-aminocaproic acid
N-Acetyl-6-aminohexanoic acid
Acemin
CY 153
Acetaminocaproic acid
NSC 12945
Identifiers:
SMILES:
CC(O)=NCCCCCC(=O)O
InChI:
InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
Key Properties
Boiling Point
182-183 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
104.5 °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 | 173.21 g/mol | CAS Common Chemistry |
| 173.212 g/mol | RDKit | |
| 173.10519334 g/mol | RDKit | |
| Boiling Point | 182-183 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WDSCBUNMANHPFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.5 °C | CAS Common Chemistry |
| Name | Acexamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.6078000000000001 | RDKit |
| Molar Refractivity | 46.70860000000002 | RDKit |
