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Molecule
3,3-Bis(Methoxymethyl)-2,6-Dimethylheptane
CAS: 129228-11-1 · C13H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129228-11-1
- Molecular Formula
- C13H28O2
- Molecular Mass
- 216.36 g/mol
Identifiers
CAS Registry Number
129228-11-1
SMILES
COCC(CCC(C)C)(COC)C(C)C
InChI Key
BHPDSAAGSUWVMP-UHFFFAOYSA-N
InChI
InChI=1S/C13H28O2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3
Names and Synonyms
- 3,3-Bis(Methoxymethyl)-2,6-Dimethylheptane Synonym
- Heptane, 3,3-bis(methoxymethyl)-2,6-dimethyl- Synonym
- 3,3-Bis(methoxymethyl)-2,6-dimethylheptane Synonym
- 2-Isopentyl-2-isopropyl-1,3-dimethoxypropane Synonym
- 1,3-Dimethoxy-2-isoamyl-2-isopropylpropane Synonym
- 1,3-Dimethoxy-2-isopentyl-2-isopropylpropane Synonym
- 2-Isopropyl-2-isopentyl-1,3-dimethoxypropane Synonym
- 2-Isopropyl-2-isoamyl-1,3-dimethoxypropane Synonym
- 2-Isopropyl-isopentyl-1,3-dimethoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.36 g/mol | CAS Common Chemistry |
| 216.36499999999995 g/mol | RDKit | |
| 216.365 g/mol | RDKit | |
| Canonical SMILES | O(C)CC(COC)(CCC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H28O2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHPDSAAGSUWVMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Bis(methoxymethyl)-2,6-dimethylheptane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.357800000000003 | RDKit |
| 3.3578 | RDKit | |
| Molar Refractivity | 65.09500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 216.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 216.36 g/mol. Edit any field — others recompute live.
