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Molecule
Trimethyl Orthoacetate
CAS: 1445-45-0 · C5H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1445-45-0
- Molecular Formula
- C5H12O3
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
1445-45-0
SMILES
COC(C)(OC)OC
InChI Key
HDPNBNXLBDFELL-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3
Names and Synonyms
- Trimethyl Orthoacetate Common Name
- Ethane, 1,1,1-trimethoxy- Synonym
- Orthoacetic acid, trimethyl ester Synonym
- 1,1,1-Trimethoxyethane Synonym
- Trimethyl orthoacetate Synonym
- Methyl orthoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.14799999999998 g/mol | RDKit | |
| 120.148 g/mol | RDKit | |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDPNBNXLBDFELL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethyl orthoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 0.5992999999999999 | RDKit |
| 0.5993 | RDKit | |
| Molar Refractivity | 29.431999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.078644244 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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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 = 120.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O3.
