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Molecule
Butanoic Acid, 4-Methoxy-, Methyl Ester
CAS: 29006-01-7 · C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29006-01-7
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
29006-01-7
SMILES
COCCCC(=O)OC
InChI Key
VHDGWXQBVWAMJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3
Names and Synonyms
- Butanoic Acid, 4-Methoxy-, Methyl Ester Systematic Name
- Butanoic acid, 4-methoxy-, methyl ester Synonym
- Butyric acid, 4-methoxy-, methyl ester Synonym
- Methyl 4-methoxybutyrate Synonym
- Methyl 4-methoxybutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9879 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHDGWXQBVWAMJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 4-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.5860000000000001 | RDKit |
| 0.586 | RDKit | |
| Molar Refractivity | 33.12599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 162.5-163.5 °C @ 767 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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MW = 132.16 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
