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Molecule
Menbutone
CAS: 3562-99-0 · C15H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3562-99-0
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
3562-99-0
SMILES
COc1ccc(C(=O)CCC(=O)O)c2ccccc12
InChI Key
FHGJSJFIQNQBCK-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)
Names and Synonyms
- Menbutone Common Name
- 1-Naphthalenebutanoic acid, 4-methoxy-γ-oxo- Synonym
- Propionic acid, 3-(4-methoxy-1-naphthoyl)- Synonym
- 4-Methoxy-γ-oxo-1-naphthalenebutanoic acid Synonym
- Menbutone Synonym
- Genabilic acid Synonym
- Genabil Synonym
- Ido-Genabil Synonym
- 3-(4-Methoxy-1-naphthoyl)propionic acid Synonym
- Menbuton Synonym
- Epanaftol Synonym
- Fel-bis Synonym
- Genabilin Synonym
- Naftobil Synonym
- Nafto-Epatina Synonym
- Sintobilina Synonym
- Icteryl Synonym
- NSC 53969 Synonym
- 4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C(OC)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FHGJSJFIQNQBCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172.5 °C | CAS Common Chemistry |
| Name | Menbutone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.895900000000001 | RDKit |
| 2.8959 | RDKit | |
| Molar Refractivity | 71.70030000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 258.089208928 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 = 258.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
