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Molecule
1-(4-Hydroxyphenyl)-1-Hexanone
CAS: 2589-72-2 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2589-72-2
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
2589-72-2
SMILES
CCCCCC(=O)c1ccc(O)cc1
InChI Key
YDGNMJZDWLQUTE-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,13H,2-5H2,1H3
Names and Synonyms
- 1-(4-Hydroxyphenyl)-1-Hexanone Synonym
- 1-Hexanone, 1-(4-hydroxyphenyl)- Synonym
- Hexanophenone, 4′-hydroxy- Synonym
- Caprophenone, p-hydroxy- Synonym
- 1-(4-Hydroxyphenyl)-1-hexanone Synonym
- 4-Hexanoylphenol Synonym
- 4′-Hydroxyhexanophenone Synonym
- 4-Caproylphenol Synonym
- NSC 402440 Synonym
- 4-Hydroxyphenyl pentyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,13H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDGNMJZDWLQUTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C | CAS Common Chemistry |
| Name | 1-(4-Hydroxyphenyl)-1-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1552000000000016 | RDKit |
| 3.1552 | RDKit | |
| Molar Refractivity | 56.57930000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 207-208 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
