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Molecule
1,1-Dimethoxydecane
CAS: 7779-41-1 · C12H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7779-41-1
- Molecular Formula
- C12H26O2
- Molecular Mass
- 202.34 g/mol
Identifiers
CAS Registry Number
7779-41-1
SMILES
CCCCCCCCCC(OC)OC
InChI Key
NCRNCSZWOOYBQF-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
Names and Synonyms
- 1,1-Dimethoxydecane Systematic Name
- Decane, 1,1-dimethoxy- Synonym
- Decanal, dimethyl acetal Synonym
- 1,1-Dimethoxydecane Synonym
- NSC 46132 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.34 g/mol | CAS Common Chemistry |
| 202.338 g/mol | RDKit | |
| Canonical SMILES | O(C)C(OC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCRNCSZWOOYBQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethoxydecane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.746000000000003 | RDKit |
| 3.746 | RDKit | |
| Molar Refractivity | 60.41600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 202.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26O2.
