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Molecule
1,1,3-Trimethoxybutane
CAS: 10138-89-3 · C7H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10138-89-3
- Molecular Formula
- C7H16O3
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
10138-89-3
SMILES
COC(C)CC(OC)OC
InChI Key
OMAKZNALRADTRX-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3
Names and Synonyms
- 1,1,3-Trimethoxybutane Systematic Name
- Butane, 1,1,3-trimethoxy- Synonym
- Butyraldehyde, 3-methoxy-, dimethyl acetal Synonym
- Butyraldehyde, β-methoxy-, dimethyl acetal Synonym
- 1,1,3-Trimethoxybutane Synonym
- 3-Methoxybutyraldehyde dimethyl acetal Synonym
- NSC 127599 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 | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9180 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O3.
