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Molecule
1-(4-Methylphenyl)-1-Pentanone
CAS: 1671-77-8 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1671-77-8
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
1671-77-8
SMILES
CCCCC(=O)c1ccc(C)cc1
InChI Key
BCVCZJADTSTKNH-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
Names and Synonyms
- 1-(4-Methylphenyl)-1-Pentanone Systematic Name
- 1-Pentanone, 1-(4-methylphenyl)- Synonym
- Valerophenone, 4′-methyl- Synonym
- 1-(4-Methylphenyl)-1-pentanone Synonym
- p-Methylvalerophenone Synonym
- 4′-Methylvalerophenone Synonym
- NSC 115636 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BCVCZJADTSTKNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.3679200000000025 | RDKit |
| 3.3679 | RDKit | |
| Molar Refractivity | 55.03450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
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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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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
