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Molecule
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
Identifiers
CAS Registry Number
830-13-7
SMILES
O=C1CCCCCCCCCCC1
InChI Key
SXVPOSFURRDKBO-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
Names and Synonyms
- Cyclododecanone Synonym
- Cyclododecanone Synonym
- NSC 77116 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30699999999996 g/mol | RDKit | |
| 182.307 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9059 g/cm3 @ 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 |
| 3.8602 | RDKit | |
| 4.09 | chempirical lib | |
| Molar Refractivity | 55.79400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 182.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 182.31 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O.
