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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
Names and Synonyms:
Rosin (Chemical)
β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl
β-D-Glucopyranoside, 3-phenyl-2-propenyl, (E)-
β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl
(2E)-3-Phenyl-2-propen-1-yl β-D-glucopyranoside
Rosin (glycoside)
Rosin
Rosin X
Chinese Rosin W
trans-Cinnamyl β-D-glucopyranoside
Identifiers:
SMILES:
OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
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
Key Properties
Melting Point
114-116 °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 | 296.32 g/mol | CAS Common Chemistry |
| 296.319 g/mol | RDKit | |
| 296.12598836 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 |
| LogP | -0.4837000000000001 | RDKit |
| Molar Refractivity | 75.19520000000003 | RDKit |
