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Molecule
1,1,3,3-Tetramethoxypropane
CAS: 102-52-3 · C7H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-52-3
- Molecular Formula
- C7H16O4
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
102-52-3
SMILES
COC(CC(OC)OC)OC
InChI Key
XHTYQFMRBQUCPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3
Names and Synonyms
- 1,1,3,3-Tetramethoxypropane Systematic Name
- Propane, 1,1,3,3-tetramethoxy- Synonym
- Malonaldehyde, bis(dimethyl acetal) Synonym
- 1,1,3,3-Tetramethoxypropane Synonym
- Tetramethoxypropane Synonym
- Malonaldehyde tetramethyl acetal Synonym
- Malondialdehyde tetramethyl acetal Synonym
- NSC 27794 Synonym
- 1,1,3,3-Tetrakis(methyloxy)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.201 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9895 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,3,3-Tetramethoxypropane | CAS Common Chemistry |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)CC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHTYQFMRBQUCPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetramethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 0.6142999999999998 | RDKit |
| 0.6143 | RDKit | |
| Molar Refractivity | 40.229000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 164.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O4.
