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Propanedioic Acid, 2,2-Bis(Hydroxymethyl)-, 1,3-Diethyl Ester
CAS: 20605-01-0 | C9H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20605-01-0
Molecular Formula:
C9H16O6
Molecular Mass:
220.22 g/mol
Names and Synonyms:
Propanedioic Acid, 2,2-Bis(Hydroxymethyl)-, 1,3-Diethyl Ester
Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester
Malonic acid, bis(hydroxymethyl)-, diethyl ester
Propanedioic acid, bis(hydroxymethyl)-, diethyl ester
Diethyl bis(hydroxymethyl)malonate
Bis(hydroxymethyl)propanedioic acid diethyl ester
NSC 218327
Diethyl α,α-bis(hydroxymethyl)malonate
Diethyl 2,2-bis(hydroxymethyl)malonate
1,3-Diethyl 2,2-bis(hydroxymethyl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(CO)(CO)C(=O)OCC
InChI:
InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3
Key Properties
Melting Point
41-45 °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 | 220.22 g/mol | CAS Common Chemistry |
| 220.22099999999995 g/mol | RDKit | |
| 220.094688232 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIOHBOKEUIHYIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-45 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| LogP | -0.9163999999999999 | RDKit |
| Molar Refractivity | 49.87060000000003 | RDKit |
