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Molecule
3-Aminoazepan-2-One
CAS: 17929-90-7 · C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17929-90-7
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.18 g/mol
Identifiers
CAS Registry Number
17929-90-7
SMILES
NC1CCCCN=C1O
InChI Key
BOWUOGIPSRVRSJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
Names and Synonyms
- 3-Aminoazepan-2-One Synonym
- 2H-Azepin-2-one, 3-aminohexahydro- Synonym
- 3-Aminohexahydro-2H-azepin-2-one Synonym
- α-Amino-ε-caprolactam Synonym
- 3-Amino-1-azacycloheptan-2-one Synonym
- α-Aminocaprolactam Synonym
- 3-Aminoperhydro-2-azepinone Synonym
- 3-Amino-ε-caprolactam Synonym
- DL-α-Amino-ε-caprolactam Synonym
- DL-α-Aminocaprolactam Synonym
- (±)-α-Amino-ε-caprolactam Synonym
- (±)-α-Aminocaprolactam Synonym
- dl-α-Amino-ε-caprolactam Synonym
- 3-Amino-2-oxohomopiperidine Synonym
- NSC 522223 Synonym
- 3-Aminoazepan-2-one Synonym
- 2-Oxoazepan-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.18 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BOWUOGIPSRVRSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Aminoazepan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.45409999999999967 | RDKit |
| 0.4541 | RDKit | |
| Molar Refractivity | 36.7572 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
| Boiling Point | 165-168 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 128.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
