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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 Weight:
127.18700000000001 g/mol
Names and Synonyms:
Enantholactam
2(1H)-Azocinone, hexahydro-
Hexahydro-2(1H)-azocinone
Heptanoic acid, 7-amino-, lactam
ω-Enantholactam
ζ-Enantholactam
Enantholactam
Oenantholactam
7-Aminoheptanoic acid lactam
Octahydroazocin-2-one
7-Heptanelactam
1-Aza-2-cyclooctanone
Perhydro-2-azocinone
2-Oxoheptamethyleneimine
ω-Heptanolactam
3,4,5,6,7,8-Hexahydro-2(1H)-azocinone
NSC 77088
Azocan-2-one
ω-Heptalactam
Identifiers:
SMILES:
OC1=NCCCCCC1
InChI:
InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.18700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.907 | RDKit |
| molecular_mass | 127.19 g/mol | Legacy Database |
| cas-boiling-point | 148-150 °C None | Legacy Database |
| cas-canonical-smile | O=C1NCCCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CJYXCQLOZNIMFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35-38 °C None | Legacy Database |
| cas-name | Enantholactam None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.015800000000006 | RDKit |
