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1,1,1-Trimethoxy-2-Methylpropane
CAS: 52698-46-1 | C7H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52698-46-1
Molecular Formula:
C7H16O3
Molecular Weight:
148.202 g/mol
Names and Synonyms:
1,1,1-Trimethoxy-2-Methylpropane
Propane, 1,1,1-trimethoxy-2-methyl-
1,1,1-Trimethoxy-2-methylpropane
Trimethyl orthoisobutyrate
Identifiers:
SMILES:
COC(OC)(OC)C(C)C
InChI:
InChI=1S/C7H16O3/c1-6(2)7(8-3,9-4)10-5/h6H,1-5H3
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 | 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 | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2354 | RDKit |
| molecular_mass | 148.20 g/mol | Legacy Database |
| cas-boiling-point | 130-135 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O(C)C(OC)(OC)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O3/c1-6(2)7(8-3,9-4)10-5/h6H,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BGLARIMANCDMQX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1-Trimethoxy-2-methylpropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.596000000000004 | RDKit |
