Back to Search
Butyl 4-Methoxyphenyl Ketone
CAS: 1671-76-7 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1671-76-7
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Butyl 4-Methoxyphenyl Ketone
1-Pentanone, 1-(4-methoxyphenyl)-
Valerophenone, 4′-methoxy-
1-(4-Methoxyphenyl)-1-pentanone
p-Methoxyvalerophenone
4′-Methoxyvalerophenone
Butyl p-methoxyphenyl ketone
Butyl 4-methoxyphenyl ketone
NSC 406939
4-Methoxyvalerophenone
Identifiers:
SMILES:
CCCCC(=O)c1ccc(OC)cc1
InChI:
InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3
Key Properties
Boiling Point
300 °C @ Press: 739 Torr
CAS Common Chemistry
Melting Point
22-23.5 °C
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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Boiling Point | 300 °C @ Press: 739 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNHLNYCFOLMJHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22-23.5 °C | CAS Common Chemistry |
| Name | Butyl 4-methoxyphenyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.068100000000002 | RDKit |
| Molar Refractivity | 56.84950000000004 | RDKit |
