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Molecule
1-Aza-2-Methoxy-1-Cycloheptene
CAS: 2525-16-8 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2525-16-8
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
2525-16-8
SMILES
COC1=NCCCCC1
InChI Key
DNXIQMQGKSQHPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3
Names and Synonyms
- 1-Aza-2-Methoxy-1-Cycloheptene Systematic Name
- 2H-Azepine, 3,4,5,6-tetrahydro-7-methoxy- Synonym
- 3,4,5,6-Tetrahydro-7-methoxy-2H-azepine Synonym
- O-Methylcaprolactim Synonym
- Caprolactim O-methyl ether Synonym
- 2-Methoxy-1-azacycloheptene Synonym
- 4,5,6,7-Tetrahydro-2-methoxy-3H-azepine Synonym
- O-Methyl-ε-caprolactim Synonym
- ε-Caprolactim methyl ether Synonym
- Caprolactim methyl ether Synonym
- 7-Methoxy-3,4,5,6-tetrahydro-2H-azepine Synonym
- 1-Aza-2-methoxy-1-cycloheptene Synonym
- 2-Methoxy-4,5,6,7-tetrahydro-3H-azepine Synonym
- NSC 31263 Synonym
- NSC 523095 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 | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9632 g/cm3 @ 25 °C | 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 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 |
| Boiling Point | 65-67 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 127.19 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
