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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 Mass:
127.19 g/mol
Names and Synonyms:
1-Aza-2-Methoxy-1-Cycloheptene
2H-Azepine, 3,4,5,6-tetrahydro-7-methoxy-
3,4,5,6-Tetrahydro-7-methoxy-2H-azepine
O-Methylcaprolactim
Caprolactim O-methyl ether
2-Methoxy-1-azacycloheptene
4,5,6,7-Tetrahydro-2-methoxy-3H-azepine
O-Methyl-ε-caprolactim
ε-Caprolactim methyl ether
Caprolactim methyl ether
7-Methoxy-3,4,5,6-tetrahydro-2H-azepine
1-Aza-2-methoxy-1-cycloheptene
2-Methoxy-4,5,6,7-tetrahydro-3H-azepine
NSC 31263
NSC 523095
Identifiers:
SMILES:
COC1=NCCCCC1
InChI:
InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3
Key Properties
Boiling Point
65-67 °C @ Press: 24 Torr
CAS Common Chemistry
Density
0.96 g/cm³
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 | 127.19 g/mol | CAS Common Chemistry |
| 127.18700000000001 g/mol | RDKit | |
| 127.099714036 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9632 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 65-67 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(OC)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNXIQMQGKSQHPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Aza-2-methoxy-1-cycloheptene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 1.6053 | RDKit |
| Molar Refractivity | 37.779 | RDKit |
