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Methyl Lactate
CAS: 547-64-8 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
547-64-8
Molecular Formula:
C4H8O3
Molecular Weight:
104.10499999999999 g/mol
Names and Synonyms:
Methyl Lactate
NSC 406248
(±)-Methyl 2-hydroxypropionate
DL-Methyl lactate
(±)-Methyl 2-hydroxypropanoate
(±)-Methyl lactate
Methyl 2-hydroxypropanoate
Methyl α-hydroxypropionate
Methyl lactate
Methyl 2-hydroxypropionate
Lactic acid, methyl ester
Propanoic acid, 2-hydroxy-, methyl ester
Identifiers:
SMILES:
COC(=O)C(C)O
InChI:
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.10 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_lactate None | Legacy Database |
| cas-boiling-point | 144-145 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(O)C None | Legacy Database |
| cas-density | 1.09 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LPEKGGXMPWTOCB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -66 °C None | Legacy Database |
| cas-name | Methyl lactate None | Legacy Database |
| wikipedia-name | Methyl lactate None | Legacy Database |
| LogP | -0.45980000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.696799999999993 | RDKit |
