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Molecule
4′-Hydroxybutyrophenone
CAS: 1009-11-6 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1009-11-6
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
1009-11-6
SMILES
CCCC(=O)c1ccc(O)cc1
InChI Key
GFBLPULLSAPXDC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3
Names and Synonyms
- 4′-Hydroxybutyrophenone Synonym
- 1-Butanone, 1-(4-hydroxyphenyl)- Synonym
- Butyrophenone, 4′-hydroxy- Synonym
- 1-(4-Hydroxyphenyl)-1-butanone Synonym
- p-Butyrylphenol Synonym
- 4-Butyrylphenol Synonym
- p-Hydroxybutyrophenone Synonym
- 4-Butanoylphenol Synonym
- NSC 17548 Synonym
- 1-(4-Hydroxyphenyl)butan-1-one Synonym
- 4′-Hydroxybutyrophenone Synonym
- 1-(p-Hydroxyphenyl)-1-butanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0435 g/cm3 @ 24 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 200 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 164.20 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
