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Molecule
Valerophenone
CAS: 1009-14-9 · C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1009-14-9
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
1009-14-9
SMILES
CCCCC(=O)c1ccccc1
InChI Key
XKGLSKVNOSHTAD-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Names and Synonyms
- Valerophenone Synonym
- 1-Pentanone, 1-phenyl- Synonym
- Valerophenone Synonym
- 1-Phenyl-1-pentanone Synonym
- Butyl phenyl ketone Synonym
- Phenyl butyl ketone Synonym
- Pentanophenone Synonym
- n-Butyl phenyl ketone Synonym
- n-Valerophenone Synonym
- NSC 58959 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.232 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.988 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Valerophenone | CAS Common Chemistry |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKGLSKVNOSHTAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9.4 °C | CAS Common Chemistry |
| Name | Valerophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.0595000000000017 | RDKit |
| 3.0595 | RDKit | |
| Molar Refractivity | 50.297500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 162.23 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
