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1-Aza-2-Methoxy-1-Cycloheptene
CAS: 2525-16-8 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2525-16-8
Molecular Formula:
C7H13NO
Molecular Weight:
127.18700000000001 g/mol
Names and Synonyms:
1-Aza-2-Methoxy-1-Cycloheptene
NSC 523095
NSC 31263
2-Methoxy-4,5,6,7-tetrahydro-3H-azepine
1-Aza-2-methoxy-1-cycloheptene
7-Methoxy-3,4,5,6-tetrahydro-2H-azepine
Caprolactim methyl ether
ε-Caprolactim methyl ether
O-Methyl-ε-caprolactim
4,5,6,7-Tetrahydro-2-methoxy-3H-azepine
2-Methoxy-1-azacycloheptene
Caprolactim O-methyl ether
O-Methylcaprolactim
3,4,5,6-Tetrahydro-7-methoxy-2H-azepine
2H-Azepine, 3,4,5,6-tetrahydro-7-methoxy-
Identifiers:
SMILES:
COC1=NCCCCC1
InChI:
InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.19 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 65-67 °C @ Press: 24 Torr None | Legacy Database |
| cas-canonical-smile | N1=C(OC)CCCCC1 None | Legacy Database |
| cas-density | 0.9632 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DNXIQMQGKSQHPC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Aza-2-methoxy-1-cycloheptene None | Legacy Database |
| LogP | 1.6053 | RDKit |
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 | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 21.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.779 | RDKit |
