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2-Hydroxybutyrophenone
CAS: 2887-61-8 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2887-61-8
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
2-Hydroxybutyrophenone
1-Butanone, 1-(2-hydroxyphenyl)-
Butyrophenone, 2′-hydroxy-
1-(2-Hydroxyphenyl)-1-butanone
2-Butyrylphenol
o-Hydroxybutyrophenone
2-Hydroxybutyrophenone
2′-Hydroxybutyrophenone
Propyl 2-hydroxyphenyl ketone
Fenjuntong
Identifiers:
SMILES:
CCCC(=O)c1ccccc1O
InChI:
InChI=1S/C10H12O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h3-4,6-7,12H,2,5H2,1H3
Key Properties
Boiling Point
124-126 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
10 °C
CAS Common Chemistry
Density
1.07 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 | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0683 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 124-126 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h3-4,6-7,12H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUDQIKIAWOAOFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | 2-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 | 2.3750000000000013 | RDKit |
| Molar Refractivity | 47.34530000000003 | RDKit |
