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1-(4-Methylphenyl)-1-Pentanone
CAS: 1671-77-8 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1671-77-8
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-(4-Methylphenyl)-1-Pentanone
1-Pentanone, 1-(4-methylphenyl)-
Valerophenone, 4′-methyl-
1-(4-Methylphenyl)-1-pentanone
p-Methylvalerophenone
4′-Methylvalerophenone
NSC 115636
Identifiers:
SMILES:
CCCCC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
17 °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 | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BCVCZJADTSTKNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.3679200000000025 | RDKit |
| Molar Refractivity | 55.03450000000004 | RDKit |
