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Molecule
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
Identifiers
CAS Registry Number
20605-01-0
SMILES
CCOC(=O)C(CO)(CO)C(=O)OCC
InChI Key
WIOHBOKEUIHYIC-UHFFFAOYSA-N
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
Names and Synonyms
- Propanedioic Acid, 2,2-Bis(Hydroxymethyl)-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, bis(hydroxymethyl)-, diethyl ester Synonym
- Propanedioic acid, bis(hydroxymethyl)-, diethyl ester Synonym
- Diethyl bis(hydroxymethyl)malonate Synonym
- Bis(hydroxymethyl)propanedioic acid diethyl ester Synonym
- NSC 218327 Synonym
- Diethyl α,α-bis(hydroxymethyl)malonate Synonym
- Diethyl 2,2-bis(hydroxymethyl)malonate Synonym
- 1,3-Diethyl 2,2-bis(hydroxymethyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.22099999999995 g/mol | RDKit | |
| 220.221 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 |
| 93.06 Ų | RDKit | |
| LogP | -0.9163999999999999 | RDKit |
| -0.9164 | RDKit | |
| Molar Refractivity | 49.87060000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 220.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 220.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O6.
