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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 Mass:
148.20 g/mol
Names and Synonyms:
1,1,3-Trimethoxybutane
Butane, 1,1,3-trimethoxy-
Butyraldehyde, 3-methoxy-, dimethyl acetal
Butyraldehyde, β-methoxy-, dimethyl acetal
1,1,3-Trimethoxybutane
3-Methoxybutyraldehyde dimethyl acetal
NSC 127599
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
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.202 g/mol | RDKit | |
| 148.109944372 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9180 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)CC(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMAKZNALRADTRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3-Trimethoxybutane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.0303 | RDKit |
| Molar Refractivity | 38.894 | RDKit |
