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Molecule
1-Phenyl-3-Hexanone
CAS: 29898-25-7 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29898-25-7
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
29898-25-7
SMILES
CCCC(=O)CCc1ccccc1
InChI Key
CWWWHACKSNBBMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
Names and Synonyms
- 1-Phenyl-3-Hexanone Synonym
- 3-Hexanone, 1-phenyl- Synonym
- 1-Phenyl-3-hexanone Synonym
- Phenethyl propyl ketone 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9719 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(CCC=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWWWHACKSNBBMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenyl-3-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 |
| 2.9884 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 54.67800000000004 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 |
| Boiling Point | 263 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 176.26 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
