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Molecule
1-(4-Hydroxyphenyl)-1-Pentanone
CAS: 2589-71-1 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2589-71-1
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
2589-71-1
SMILES
CCCCC(=O)c1ccc(O)cc1
InChI Key
ZKCJJGOOPOIZTE-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
Names and Synonyms
- 1-(4-Hydroxyphenyl)-1-Pentanone Synonym
- 1-Pentanone, 1-(4-hydroxyphenyl)- Synonym
- Valerophenone, 4′-hydroxy- Synonym
- 1-(4-Hydroxyphenyl)-1-pentanone Synonym
- 4-Valerylphenol Synonym
- p-Hydroxyvalerophenone Synonym
- NSC 49186 Synonym
- NSC 49321 Synonym
- 4′-Hydroxyvalerophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKCJJGOOPOIZTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 1-(4-Hydroxyphenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7651000000000012 | RDKit |
| 2.7651 | RDKit | |
| Molar Refractivity | 51.962300000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 210 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
