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Furanodienone
CAS: 24268-41-5 | C15H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24268-41-5
Molecular Formula:
C15H18O2
Molecular Mass:
230.31 g/mol
Names and Synonyms:
Furanodienone
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5E,9E)-
Germacra-1(10),4,7,11-tetraen-6-one, 8,12-epoxy-, (E,E)-
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (E,E)-
(5E,9E)-8,11-Dihydro-3,6,10-trimethylcyclodeca[b]furan-4(7H)-one
Furanodienone
Furanodienon
(1(10)E,4E)-8,12-Epoxygermacra-1(10),4,7,11-tetraen-6-one
(1E,4E)-8,12-Epoxygermacra-1(10),4,7,11-tetraen-6-one
Identifiers:
SMILES:
C/C1=CC(=O)c2c(C)coc2C/C(C)=C/CC1
InChI:
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6+
Key Properties
Boiling Point
89.5-90.5 °C
CAS Common Chemistry
Melting Point
83-84 °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 | 230.31 g/mol | CAS Common Chemistry |
| 230.30699999999993 g/mol | RDKit | |
| 230.130679816 g/mol | RDKit | |
| Boiling Point | 89.5-90.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C)CCC=C(C)CC=2OC=C(C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=XVOHELPNOXGRBQ-NXAIOARDSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | Furanodienone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 3.999620000000003 | RDKit |
| Molar Refractivity | 68.22750000000003 | RDKit |
