Back to Search
Butyrophenone
CAS: 495-40-9 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
495-40-9
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
Butyrophenone
Butyrophenone
1-Butanone, 1-phenyl-
Phenyl n-propyl ketone
NSC 8463
n-Propyl phenyl ketone
Butanophenone
1-Benzoylpropane
Phenyl propyl ketone
Propyl phenyl ketone
n-Butyrophenone
1-Phenyl-1-butanone
Identifiers:
SMILES:
CCCC(=O)c1ccccc1
InChI:
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.6694000000000013 | RDKit |
| molecular_mass | 148.20 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butyrophenone None | Legacy Database |
| cas-boiling-point | 228.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)CCC None | Legacy Database |
| cas-density | 1.001 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FFSAXUULYPJSKH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 12 °C None | Legacy Database |
| cas-name | Butyrophenone None | Legacy Database |
| wikipedia-name | Butyrophenone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.68050000000003 | RDKit |
