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Cyclododecanone
CAS: 830-13-7 | C12H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
830-13-7
Molecular Formula:
C12H22O
Molecular Mass:
182.31 g/mol
Names and Synonyms:
Cyclododecanone
Cyclododecanone
NSC 77116
Identifiers:
SMILES:
O=C1CCCCCCCCCCC1
InChI:
InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
Key Properties
Boiling Point
126-128 °C
CAS Common Chemistry
Melting Point
59 °C
CAS Common Chemistry
Density
0.91 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 | 182.31 g/mol | CAS Common Chemistry |
| 182.30699999999996 g/mol | RDKit | |
| 182.167065324 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9059 g/cm3 @ Temp: 66 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclododecanone | CAS Common Chemistry |
| Boiling Point | 126-128 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXVPOSFURRDKBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Cyclododecanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8602000000000034 | RDKit |
| Molar Refractivity | 55.79400000000005 | RDKit |
