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Sedanolide
CAS: 6415-59-4 | C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6415-59-4
Molecular Formula:
C12H18O2
Molecular Mass:
194.27 g/mol
Names and Synonyms:
Sedanolide
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-
Sedanolide
3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
Identifiers:
SMILES:
CCCCC1OC(=O)C2=CCCCC21
InChI:
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
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 | 194.27 g/mol | CAS Common Chemistry |
| 194.27399999999994 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sedanolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCCC)C2C1=CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPJFTVFLSIQQAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sedanolide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.828500000000001 | RDKit |
| Molar Refractivity | 54.829000000000036 | RDKit |
