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Molecule
Octanophenone
CAS: 1674-37-9 · C14H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1674-37-9
- Molecular Formula
- C14H20O
- Molecular Mass
- 204.31 g/mol
Identifiers
CAS Registry Number
1674-37-9
SMILES
CCCCCCCC(=O)c1ccccc1
InChI Key
UDEVCZRUNOLVLU-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
Names and Synonyms
- Octanophenone Common Name
- 1-Octanone, 1-phenyl- Synonym
- Octanophenone Synonym
- 1-Phenyl-1-octanone Synonym
- Caprylophenone Synonym
- Heptyl phenyl ketone Synonym
- Phenyl n-heptyl ketone Synonym
- n-Heptyl phenyl ketone Synonym
- Phenyl heptyl ketone Synonym
- NSC 22009 Synonym
- Octanoylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.31 g/mol | CAS Common Chemistry |
| 204.31300000000002 g/mol | RDKit | |
| 204.313 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.94376 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDEVCZRUNOLVLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.8 °C | CAS Common Chemistry |
| Name | Octanophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.229800000000004 | RDKit |
| 4.2298 | RDKit | |
| Molar Refractivity | 64.14850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 204.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 204.31 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O.
