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Molecule
3-Methoxybutyl Acetate
CAS: 4435-53-4 · C7H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4435-53-4
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
4435-53-4
SMILES
COC(C)CCOC(C)=O
InChI Key
QMYGFTJCQFEDST-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
Names and Synonyms
- 3-Methoxybutyl Acetate Systematic Name
- 1-Butanol, 3-methoxy-, 1-acetate Synonym
- 1-Butanol, 3-methoxy-, acetate Synonym
- Acetic acid 3-methoxybutyl ester Synonym
- 3-Methoxybutyl acetate Synonym
- 3-Methoxy-1-butyl acetate Synonym
- 3-Methoxy-n-butyl acetate Synonym
- NSC 15638 Synonym
- Butoxyl Synonym
- 3-Methoxy-1-butanol acetate Synonym
- MBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC(OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMYGFTJCQFEDST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxybutyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.9744999999999999 | RDKit |
| 0.9745 | RDKit | |
| Molar Refractivity | 37.721000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 146.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
