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Molecule
3-Dodecanone
CAS: 1534-27-6 · C12H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1534-27-6
- Molecular Formula
- C12H24O
- Molecular Mass
- 184.32 g/mol
Identifiers
CAS Registry Number
1534-27-6
SMILES
CCCCCCCCCC(=O)CC
InChI Key
PERIHWAPLOBAJM-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3
Names and Synonyms
- 3-Dodecanone Synonym
- 3-Dodecanone Synonym
- Ethyl nonyl ketone Synonym
- NSC 158522 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.32 g/mol | CAS Common Chemistry |
| 184.32299999999998 g/mol | RDKit | |
| 184.323 g/mol | RDKit | |
| Canonical SMILES | O=C(CC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PERIHWAPLOBAJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-19 °C | CAS Common Chemistry |
| Name | 3-Dodecanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.106200000000004 | RDKit |
| 4.1062 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 57.90800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 184.182715388 g/mol | RDKit |
| Boiling Point | 129-130 °C @ 18 Torr | CAS Common Chemistry |
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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MW = 184.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O.
