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5-Dodecanone
CAS: 19780-10-0 | C12H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19780-10-0
Molecular Formula:
C12H24O
Molecular Mass:
184.32 g/mol
Names and Synonyms:
5-Dodecanone
5-Dodecanone
Butyl heptyl ketone
NSC 158524
Identifiers:
SMILES:
CCCCCCCC(=O)CCCC
InChI:
InChI=1S/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3
Key Properties
Boiling Point
93-96 °C @ Press: 0.9 Torr
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 | 184.32 g/mol | CAS Common Chemistry |
| 184.32299999999995 g/mol | RDKit | |
| 184.182715388 g/mol | RDKit | |
| Boiling Point | 93-96 °C @ Press: 0.9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOXYUCZSYSEALW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-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 |
| Molar Refractivity | 57.90800000000005 | RDKit |
