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Molecule
Methyl 3-Methoxypropionate
CAS: 3852-09-3 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3852-09-3
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
3852-09-3
SMILES
COCCC(=O)OC
InChI Key
BDJSOPWXYLFTNW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl 3-Methoxypropionate Synonym
- Propanoic acid, 3-methoxy-, methyl ester Synonym
- Propionic acid, 3-methoxy-, methyl ester Synonym
- Methyl 3-methoxypropionate Synonym
- Methyl β-methoxypropionate Synonym
- Methyl 3-methoxypropanoate Synonym
- 3-Methoxypropionic acid methyl ester Synonym
- 3-Methoxypropanoic acid methyl ester Synonym
- NSC 65578 Synonym
- Methyl 3-methoxypripionate Synonym
- β-Methoxypropionic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 142.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCOC | CAS Common Chemistry |
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0148 g/cm3 @ 15 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDJSOPWXYLFTNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-methoxypropionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.19589999999999996 | RDKit |
| 0.1959 | RDKit | |
| Molar Refractivity | 28.508999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 118.13 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
