Back to Search
Molecule
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
Identifiers
CAS Registry Number
63335-24-0
SMILES
O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChI Key
KOAPDMKKECXPHX-UHFFFAOYSA-N
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
Names and Synonyms
- Malabaricone B Common Name
- 1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)- Synonym
- 1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone Synonym
- Malabaricone B Synonym
- NSC 287967 Synonym
- NSC 630196 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.44 g/mol | CAS Common Chemistry |
| 342.43500000000006 g/mol | RDKit | |
| 342.435 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 |
| 4.9595 | RDKit | |
| Molar Refractivity | 98.23190000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 342.18310931199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 342.44 g/mol. Edit any field — others recompute live.
