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Molecule
11-Heneicosanone
CAS: 19781-72-7 · C21H42O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19781-72-7
- Molecular Formula
- C21H42O
- Molecular Mass
- 310.57 g/mol
Identifiers
CAS Registry Number
19781-72-7
SMILES
CCCCCCCCCCC(=O)CCCCCCCCCC
InChI Key
DOACSXJVHDTDSG-UHFFFAOYSA-N
InChI
InChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Names and Synonyms
- 11-Heneicosanone Systematic Name
- 11-Heneicosanone Synonym
- Didecyl ketone Synonym
- Heneicosene-11-one Synonym
- NSC 93984 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.57 g/mol | CAS Common Chemistry |
| 310.56600000000003 g/mol | RDKit | |
| 310.566 g/mol | RDKit | |
| Canonical SMILES | O=C(CCCCCCCCCC)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOACSXJVHDTDSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.3-64.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 11-Heneicosanone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 7.617100000000008 | RDKit |
| 7.6171 | RDKit | |
| 7.85 | chempirical lib | |
| Molar Refractivity | 99.46100000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 310.323565964 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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MW = 310.57 g/mol. Edit any field — others recompute live.
