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Trimethyl Orthobutyrate
CAS: 43083-12-1 | C7H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43083-12-1
Molecular Formula:
C7H16O3
Molecular Weight:
148.20199999999997 g/mol
Names and Synonyms:
Trimethyl Orthobutyrate
Butane, 1,1,1-trimethoxy-
Orthobutyric acid, trimethyl ester
1,1,1-Trimethoxybutane
Methyl orthobutyrate
Trimethyl orthobutyrate
Trimethyl orthobutanoate
Identifiers:
SMILES:
CCCC(OC)(OC)OC
InChI:
InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3
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 | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 145-147 °C None | Legacy Database |
| cas-canonical-smile | O(C)C(OC)(OC)CCC None | Legacy Database |
| cas-density | 0.9261 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JAFMOTJMRSZOJE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Trimethyl orthobutyrate None | Legacy Database |
| LogP | 1.3795 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20199999999997 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 | 38.666000000000004 | RDKit |
