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Methyl Glycolate
CAS: 96-35-5 | C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-35-5
Molecular Formula:
C3H6O3
Molecular Mass:
90.08 g/mol
Names and Synonyms:
Methyl Glycolate
Acetic acid, 2-hydroxy-, methyl ester
Glycolic acid, methyl ester
Acetic acid, hydroxy-, methyl ester
Methyl glycolate
Methyl hydroxyacetate
Methyl 2-hydroxyacetate
Methyl 2-hydroxyethanoate
Hydroxyacetic acid methyl ester
NSC 27786
Identifiers:
SMILES:
COC(=O)CO
InChI:
InChI=1S/C3H6O3/c1-6-3(5)2-4/h4H,2H2,1H3
Key Properties
Boiling Point
63 °C @ Press: 21 Torr
CAS Common Chemistry
Melting Point
148 °C @ Solvent: Benzene, Cyclohexane
CAS Common Chemistry
Density
1.43 g/cm³
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 | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| 90.031694052 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4251 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 63 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c1-6-3(5)2-4/h4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSJFXBNYJCXDGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C @ Solvent: Benzene, Cyclohexane | CAS Common Chemistry |
| Name | Methyl glycolate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.8483000000000003 | RDKit |
| Molar Refractivity | 19.101799999999997 | RDKit |
