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4′-Hydroxybutyrophenone
CAS: 1009-11-6 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1009-11-6
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
4′-Hydroxybutyrophenone
1-Butanone, 1-(4-hydroxyphenyl)-
Butyrophenone, 4′-hydroxy-
1-(4-Hydroxyphenyl)-1-butanone
p-Butyrylphenol
4-Butyrylphenol
p-Hydroxybutyrophenone
4-Butanoylphenol
NSC 17548
1-(4-Hydroxyphenyl)butan-1-one
4′-Hydroxybutyrophenone
1-(p-Hydroxyphenyl)-1-butanone
Identifiers:
SMILES:
CCCC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3
Key Properties
Boiling Point
200 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
91 °C
CAS Common Chemistry
Density
1.04 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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0435 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 200 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFBLPULLSAPXDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 4′-Hydroxybutyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.375 | RDKit |
| Molar Refractivity | 47.34530000000003 | RDKit |
