Back to Search
1,1,3-Trimethoxybutane
CAS: 10138-89-3 | C7H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10138-89-3
Molecular Formula:
C7H16O3
Molecular Weight:
148.202 g/mol
Names and Synonyms:
1,1,3-Trimethoxybutane
1,1,3-Trimethoxybutane
Butyraldehyde, 3-methoxy-, dimethyl acetal
NSC 127599
Butane, 1,1,3-trimethoxy-
Butyraldehyde, β-methoxy-, dimethyl acetal
3-Methoxybutyraldehyde dimethyl acetal
Identifiers:
SMILES:
COC(C)CC(OC)OC
InChI:
InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.20 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 157 °C None | Legacy Database |
| cas-canonical-smile | O(C)C(OC)CC(OC)C None | Legacy Database |
| cas-density | 0.9180 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OMAKZNALRADTRX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,3-Trimethoxybutane None | Legacy Database |
| LogP | 1.0303 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.109944372 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 | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.894 | RDKit |
