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1-Phenyl-2-Hexanone
CAS: 25870-62-6 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25870-62-6
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-Phenyl-2-Hexanone
2-Hexanone, 1-phenyl-
1-Phenyl-2-hexanone
Benzyl butyl ketone
Butyl benzyl ketone
NSC 15336
Identifiers:
SMILES:
CCCCC(=O)Cc1ccccc1
InChI:
InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
Key Properties
Boiling Point
130-131 °C @ Press: 12 Torr
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 |
| 0.9630 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-131 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYQAZJQDLPPHNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenyl-2-hexanone | 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 | 2.9884000000000013 | RDKit |
| Molar Refractivity | 54.67800000000004 | RDKit |
