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Molecule
1,1,1-Trimethoxy-2-Methylpropane
CAS: 52698-46-1 · C7H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52698-46-1
- Molecular Formula
- C7H16O3
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
52698-46-1
SMILES
COC(OC)(OC)C(C)C
InChI Key
BGLARIMANCDMQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O3/c1-6(2)7(8-3,9-4)10-5/h6H,1-5H3
Names and Synonyms
- 1,1,1-Trimethoxy-2-Methylpropane Synonym
- Propane, 1,1,1-trimethoxy-2-methyl- Synonym
- 1,1,1-Trimethoxy-2-methylpropane Synonym
- Trimethyl orthoisobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.202 g/mol | RDKit | |
| Canonical SMILES | O(C)C(OC)(OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O3/c1-6(2)7(8-3,9-4)10-5/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGLARIMANCDMQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trimethoxy-2-methylpropane | 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 | 27.69 Ų | RDKit |
| LogP | 1.2354 | RDKit |
| Molar Refractivity | 38.596000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.109944372 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 148.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O3.
