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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
Names and Synonyms:
Hexanophenone
1-Hexanone, 1-phenyl-
Hexanophenone
1-Phenyl-1-hexanone
Caprophenone
Pentyl phenyl ketone
1-Benzoylpentane
Phenyl pentyl ketone
n-Pentyl phenyl ketone
NSC 8480
Identifiers:
SMILES:
CCCCCC(=O)c1ccccc1
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
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.25900000000001 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.95761 g/cm3 @ Temp: 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 |
| Molar Refractivity | 54.91450000000004 | RDKit |
