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Malabaricone B
CAS: 63335-24-0 | C21H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63335-24-0
Molecular Formula:
C21H26O4
Molecular Mass:
342.44 g/mol
Names and Synonyms:
Malabaricone B
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
Malabaricone B
NSC 287967
NSC 630196
Identifiers:
SMILES:
O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChI:
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
Key Properties
Melting Point
100-102 °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 | 342.44 g/mol | CAS Common Chemistry |
| 342.43500000000006 g/mol | RDKit | |
| 342.18310931199994 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(O)=CC=CC1O)CCCCCCCCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOAPDMKKECXPHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | Malabaricone B | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.9595000000000065 | RDKit |
| Molar Refractivity | 98.23190000000004 | RDKit |
