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Octahydro-2H-Azonin-2-One
CAS: 935-30-8 | C8H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-30-8
Molecular Formula:
C8H15NO
Molecular Mass:
141.21 g/mol
Names and Synonyms:
Octahydro-2H-Azonin-2-One
Octanoic acid, 8-amino-, lactam
η-Capryllactam
Capryllactam
Caprylolactam
8-Aminooctanoic acid lactam
2-Perhydroazoninone
8-Octanelactam
1-Aza-2-cyclononanone
2-Oxooctamethyleneimine
NSC 59017
Azonan-2-one
ω-Octalactam
2H-Azonin-2-one, octahydro-
Octahydro-2H-azonin-2-one
Azacyclononan-2-one
ω-Caprylolactam
Identifiers:
SMILES:
OC1=NCCCCCCC1
InChI:
InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)
Key Properties
Boiling Point
164-166 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
77-79 °C
CAS Common Chemistry
Density
1.01 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 | 141.21 g/mol | CAS Common Chemistry |
| 141.214 g/mol | RDKit | |
| 141.1153641 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0087 g/cm3 @ Temp: 73 °C | CAS Common Chemistry | |
| Boiling Point | 164-166 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YDLSUFFXJYEVHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C | CAS Common Chemistry |
| Name | Octahydro-2H-azonin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2971000000000004 | RDKit |
| Molar Refractivity | 42.63280000000002 | RDKit |
