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Molecule
Methyl Lactate
CAS: 547-64-8 · C4H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 547-64-8
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
547-64-8
SMILES
COC(=O)C(C)O
InChI Key
LPEKGGXMPWTOCB-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3
Names and Synonyms
- Methyl Lactate Common Name
- Propanoic acid, 2-hydroxy-, methyl ester Synonym
- Lactic acid, methyl ester Synonym
- Methyl 2-hydroxypropionate Synonym
- Methyl lactate Synonym
- Methyl α-hydroxypropionate Synonym
- Methyl 2-hydroxypropanoate Synonym
- (±)-Methyl lactate Synonym
- (±)-Methyl 2-hydroxypropanoate Synonym
- DL-Methyl lactate Synonym
- (±)-Methyl 2-hydroxypropionate Synonym
- NSC 406248 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.105 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ 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 |
| -0.4598 | RDKit | |
| Molar Refractivity | 23.696799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 104.10 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
