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Rosin (Chemical)
CAS: 85026-55-7 | C15H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85026-55-7
- Molecular Formula
- C15H20O6
- Molecular Mass
- 296.32 g/mol
Identifiers
CAS Registry Number
85026-55-7
SMILES
OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
KHPCPRHQVVSZAH-GUNCLKARSA-N
InChI
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1
Names and Synonyms
- Rosin (Chemical) Common Name
- β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl Synonym
- β-D-Glucopyranoside, 3-phenyl-2-propenyl, (E)- Synonym
- β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl Synonym
- (2E)-3-Phenyl-2-propen-1-yl β-D-glucopyranoside Synonym
- Rosin (glycoside) Synonym
- Rosin Synonym
- Rosin X Synonym
- Chinese Rosin W Synonym
- trans-Cinnamyl β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.32 g/mol | CAS Common Chemistry |
| 296.319 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rosin_(chemical) | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OCC=CC=2C=CC=CC2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KHPCPRHQVVSZAH-GUNCLKARSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Rosin X | CAS Common Chemistry |
| Rosin (chemical) | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | -0.4837000000000001 | RDKit |
| -0.4837 | RDKit | |
| Molar Refractivity | 75.19520000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 296.12598836 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
Related
Related molecules
Other compounds with formula C15H20O6.
