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Molecule
Pelargonophenone
CAS: 6008-36-2 · C15H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6008-36-2
- Molecular Formula
- C15H22O
- Molecular Mass
- 218.34 g/mol
Identifiers
CAS Registry Number
6008-36-2
SMILES
CCCCCCCCC(=O)c1ccccc1
InChI Key
PFUPABFCHVRLLY-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
Names and Synonyms
- Pelargonophenone Synonym
- Nonanophenone Synonym
- 1-Nonanone, 1-phenyl- Synonym
- Nonanophenone Synonym
- 1-Phenyl-1-nonanone Synonym
- Pelargonylbenzene Synonym
- Octyl phenyl ketone Synonym
- Nonanoylbenzene Synonym
- n-Octyl phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.34 g/mol | CAS Common Chemistry |
| 218.34000000000003 g/mol | RDKit | |
| Boiling Point | 298-330 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFUPABFCHVRLLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | Nonanophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.619900000000004 | RDKit |
| 4.6199 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 68.76550000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 218.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 218.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O.
