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Molecule
Hexanophenone
CAS: 942-92-7 · C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 942-92-7
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
942-92-7
SMILES
CCCCCC(=O)c1ccccc1
InChI Key
MAHPVQDVMLWUAG-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
Names and Synonyms
- Hexanophenone Synonym
- 1-Hexanone, 1-phenyl- Synonym
- Hexanophenone Synonym
- 1-Phenyl-1-hexanone Synonym
- Caprophenone Synonym
- Pentyl phenyl ketone Synonym
- 1-Benzoylpentane Synonym
- Phenyl pentyl ketone Synonym
- n-Pentyl phenyl ketone Synonym
- NSC 8480 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.25900000000001 g/mol | RDKit | |
| 176.259 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.95761 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAHPVQDVMLWUAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | Hexanophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.449600000000002 | RDKit |
| 3.4496 | RDKit | |
| Molar Refractivity | 54.91450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 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 |
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200 ppm
180
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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 = 176.26 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
