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Molecule
Acexamic Acid
CAS: 57-08-9 · C8H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-08-9
- Molecular Formula
- C8H15NO3
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
57-08-9
SMILES
CC(O)=NCCCCCC(=O)O
InChI Key
WDSCBUNMANHPFH-UHFFFAOYSA-N
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)
Names and Synonyms
- Acexamic Acid Synonym
- Hexanoic acid, 6-(acetylamino)- Synonym
- Hexanoic acid, 6-acetamido- Synonym
- 6-(Acetylamino)hexanoic acid Synonym
- Acexamic acid Synonym
- 6-Acetamidohexanoic acid Synonym
- ε-Acetamidocaproic acid Synonym
- 6-Acetamidocaproic acid Synonym
- N-Acetyl-ε-aminocaproic acid Synonym
- N-Acetyl-6-aminohexanoic acid Synonym
- Acemin Synonym
- CY 153 Synonym
- Acetaminocaproic acid Synonym
- NSC 12945 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.212 g/mol | RDKit | |
| 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 |
| 1.6078 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 46.70860000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 173.10519334 g/mol | RDKit |
| Boiling Point | 182-183 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 173.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO3.
