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3-Methoxybutyl Acetate
CAS: 4435-53-4 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4435-53-4
Molecular Formula:
C7H14O3
Molecular Weight:
146.18599999999998 g/mol
Names and Synonyms:
3-Methoxybutyl Acetate
MBA
3-Methoxy-1-butanol acetate
Butoxyl
NSC 15638
3-Methoxy-n-butyl acetate
3-Methoxy-1-butyl acetate
3-Methoxybutyl acetate
Acetic acid 3-methoxybutyl ester
1-Butanol, 3-methoxy-, acetate
1-Butanol, 3-methoxy-, 1-acetate
Identifiers:
SMILES:
COC(C)CCOC(C)=O
InChI:
InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9744999999999999 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCCC(OC)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QMYGFTJCQFEDST-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methoxybutyl acetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.721000000000004 | RDKit |
