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Molecule
Butyl 4-Methoxyphenyl Ketone
CAS: 1671-76-7 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1671-76-7
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
1671-76-7
SMILES
CCCCC(=O)c1ccc(OC)cc1
InChI Key
HNHLNYCFOLMJHR-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3
Names and Synonyms
- Butyl 4-Methoxyphenyl Ketone Common Name
- 1-Pentanone, 1-(4-methoxyphenyl)- Synonym
- Valerophenone, 4′-methoxy- Synonym
- 1-(4-Methoxyphenyl)-1-pentanone Synonym
- p-Methoxyvalerophenone Synonym
- 4′-Methoxyvalerophenone Synonym
- Butyl p-methoxyphenyl ketone Synonym
- Butyl 4-methoxyphenyl ketone Synonym
- NSC 406939 Synonym
- 4-Methoxyvalerophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNHLNYCFOLMJHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22-23.5 °C | CAS Common Chemistry |
| Name | Butyl 4-methoxyphenyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.068100000000002 | RDKit |
| 3.0681 | RDKit | |
| Molar Refractivity | 56.84950000000004 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 | 300 °C @ 739 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
