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Molecule
1-(4-Hydroxyphenyl)-1-Heptanone
CAS: 14392-72-4 · C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14392-72-4
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
14392-72-4
SMILES
CCCCCCC(=O)c1ccc(O)cc1
InChI Key
MAZPQHJYGKZQEA-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3
Names and Synonyms
- 1-(4-Hydroxyphenyl)-1-Heptanone Synonym
- 1-Heptanone, 1-(4-hydroxyphenyl)- Synonym
- Heptanophenone, 4′-hydroxy- Synonym
- 1-(4-Hydroxyphenyl)-1-heptanone Synonym
- p-Hydroxyheptanophenone Synonym
- 4′-Hydroxyheptanophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.28500000000003 g/mol | RDKit | |
| 206.285 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAZPQHJYGKZQEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 1-(4-Hydroxyphenyl)-1-heptanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.545300000000003 | RDKit |
| 3.5453 | RDKit | |
| Molar Refractivity | 61.19630000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 g/mol | RDKit |
| Boiling Point | 220 °C @ 15 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
