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Molecule
1-(4-Butoxyphenyl)Ethanone
CAS: 5736-89-0 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5736-89-0
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
5736-89-0
SMILES
CCCCOc1ccc(C(C)=O)cc1
InChI Key
YYLCJWIQUFHYMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3
Names and Synonyms
- 1-(4-Butoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-butoxyphenyl)- Synonym
- p-Butoxyacetophenone Synonym
- 4′-Butoxyacetophenone Synonym
- NSC 91024 Synonym
- 1-(4-Butoxyphenyl)ethan-1-one Synonym
- Acetophenone, 4′-butoxy- Synonym
- 1-(4-Butoxyphenyl)ethanone 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(OCCCC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYLCJWIQUFHYMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 1-(4-Butoxyphenyl)ethanone | 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 | 127-133 °C @ 3 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.
