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Menbutone
CAS: 3562-99-0 | C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3562-99-0
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
Menbutone
1-Naphthalenebutanoic acid, 4-methoxy-γ-oxo-
Propionic acid, 3-(4-methoxy-1-naphthoyl)-
4-Methoxy-γ-oxo-1-naphthalenebutanoic acid
Menbutone
Genabilic acid
Genabil
Ido-Genabil
3-(4-Methoxy-1-naphthoyl)propionic acid
Menbuton
Epanaftol
Fel-bis
Genabilin
Naftobil
Nafto-Epatina
Sintobilina
Icteryl
NSC 53969
4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid
Identifiers:
SMILES:
COc1ccc(C(=O)CCC(=O)O)c2ccccc12
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)
Key Properties
Melting Point
172.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.273 g/mol | RDKit | |
| 258.089208928 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 |
| LogP | 2.895900000000001 | RDKit |
| Molar Refractivity | 71.70030000000004 | RDKit |
