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Ethyl Β-D-Glucuronide
CAS: 17685-04-0 | C8H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17685-04-0
Molecular Formula:
C8H14O7
Molecular Mass:
222.19 g/mol
Names and Synonyms:
Ethyl Β-D-Glucuronide
β-D-Glucopyranosiduronic acid, ethyl
Glucopyranosiduronic acid, ethyl, β-D-
Ethyl β-D-glucopyranosiduronic acid
Ethyl β-D-glucosiduronic acid
BA 2829
Ethyl β-D-glucuronide
Identifiers:
SMILES:
CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
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 | 222.19 g/mol | CAS Common Chemistry |
| 222.19300000000004 g/mol | RDKit | |
| 222.073952788 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OCC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IWJBVMJWSPZNJH-UQGZVRACSA-N | CAS Common Chemistry |
| Name | Ethyl β-D-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| LogP | -2.084899999999999 | RDKit |
| Molar Refractivity | 45.94320000000002 | RDKit |
