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 Mass:
148.20 g/mol
Names and Synonyms:
Butyrophenone
1-Butanone, 1-phenyl-
Butyrophenone
1-Phenyl-1-butanone
n-Butyrophenone
Propyl phenyl ketone
Phenyl propyl ketone
1-Benzoylpropane
Butanophenone
n-Propyl phenyl ketone
NSC 8463
Phenyl n-propyl ketone
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
Key Properties
Boiling Point
228.5 °C
CAS Common Chemistry
Melting Point
12 °C
CAS Common Chemistry
Density
1.00 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.001 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyrophenone | CAS Common Chemistry |
| Boiling Point | 228.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFSAXUULYPJSKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | Butyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6694000000000013 | RDKit |
| Molar Refractivity | 45.68050000000003 | RDKit |
