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Molecule
12-Tricosanone
CAS: 540-09-0 · C23H46O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-09-0
- Molecular Formula
- C23H46O
- Molecular Mass
- 338.62 g/mol
Identifiers
CAS Registry Number
540-09-0
SMILES
CCCCCCCCCCCC(=O)CCCCCCCCCCC
InChI Key
VARQGBHBYZTYLJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Names and Synonyms
- 12-Tricosanone Systematic Name
- 12-Tricosanone Synonym
- Laurone Synonym
- Undecyl ketone Synonym
- Diundecyl ketone Synonym
- Lauron Synonym
- NSC 2200 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.62 g/mol | CAS Common Chemistry |
| 338.6200000000001 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.866 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(CCCCCCCCCCC)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VARQGBHBYZTYLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.2 °C | CAS Common Chemistry |
| Name | 12-Tricosanone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 8.397300000000005 | RDKit |
| 8.3973 | RDKit | |
| 8.63 | chempirical lib | |
| Molar Refractivity | 108.69500000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9565 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 338.354866092 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 = 338.62 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
