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Molecule
Dodecanophenone
CAS: 1674-38-0 · C18H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1674-38-0
- Molecular Formula
- C18H28O
- Molecular Mass
- 260.42 g/mol
Identifiers
CAS Registry Number
1674-38-0
SMILES
CCCCCCCCCCCC(=O)c1ccccc1
InChI Key
DJNJZIFFCJTUDS-UHFFFAOYSA-N
InChI
InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
Names and Synonyms
- Dodecanophenone Common Name
- 1-Dodecanone, 1-phenyl- Synonym
- Laurophenone Synonym
- 1-Phenyl-1-dodecanone Synonym
- Phenyl undecyl ketone Synonym
- Dodecanophenone Synonym
- Phenyl n-undecyl ketone Synonym
- Undecyl phenyl ketone Synonym
- n-Undecyl phenyl ketone Synonym
- NSC 4903 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.42 g/mol | CAS Common Chemistry |
| 260.421 g/mol | RDKit | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJNJZIFFCJTUDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | Dodecanophenone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.790200000000006 | RDKit |
| 5.7902 | RDKit | |
| 5.36 | chempirical lib | |
| Molar Refractivity | 82.61650000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 260.214015516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 260.42 g/mol. Edit any field — others recompute live.
