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Molecule
Enantholactam
CAS: 673-66-5 · C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 673-66-5
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
673-66-5
SMILES
OC1=NCCCCCC1
InChI Key
CJYXCQLOZNIMFP-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)
Names and Synonyms
- Enantholactam Synonym
- 2(1H)-Azocinone, hexahydro- Synonym
- Hexahydro-2(1H)-azocinone Synonym
- Heptanoic acid, 7-amino-, lactam Synonym
- ω-Enantholactam Synonym
- ζ-Enantholactam Synonym
- Enantholactam Synonym
- Oenantholactam Synonym
- 7-Aminoheptanoic acid lactam Synonym
- Octahydroazocin-2-one Synonym
- 7-Heptanelactam Synonym
- 1-Aza-2-cyclooctanone Synonym
- Perhydro-2-azocinone Synonym
- 2-Oxoheptamethyleneimine Synonym
- ω-Heptanolactam Synonym
- 3,4,5,6,7,8-Hexahydro-2(1H)-azocinone Synonym
- NSC 77088 Synonym
- Azocan-2-one Synonym
- ω-Heptalactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18700000000001 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Boiling Point | 148-150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CJYXCQLOZNIMFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-38 °C | CAS Common Chemistry |
| Name | Enantholactam | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.907 | RDKit |
| 1.78 | chempirical lib | |
| Molar Refractivity | 38.015800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
