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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 Mass:
104.10 g/mol
Names and Synonyms:
Methyl Lactate
Propanoic acid, 2-hydroxy-, methyl ester
Lactic acid, methyl ester
Methyl 2-hydroxypropionate
Methyl lactate
Methyl α-hydroxypropionate
Methyl 2-hydroxypropanoate
(±)-Methyl lactate
(±)-Methyl 2-hydroxypropanoate
DL-Methyl lactate
(±)-Methyl 2-hydroxypropionate
NSC 406248
Identifiers:
SMILES:
COC(=O)C(C)O
InChI:
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3
Key Properties
Boiling Point
144-145 °C
CAS Common Chemistry
Melting Point
-66 °C
CAS Common Chemistry
Density
1.09 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 | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_lactate | CAS Common Chemistry |
| Boiling Point | 144-145 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPEKGGXMPWTOCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -66 °C | CAS Common Chemistry |
| Name | Methyl lactate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.45980000000000015 | RDKit |
| Molar Refractivity | 23.696799999999993 | RDKit |
