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3,3-Bis(Methoxymethyl)-2,6-Dimethylheptane
CAS: 129228-11-1 | C13H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129228-11-1
Molecular Formula:
C13H28O2
Molecular Mass:
216.36 g/mol
Names and Synonyms:
3,3-Bis(Methoxymethyl)-2,6-Dimethylheptane
Heptane, 3,3-bis(methoxymethyl)-2,6-dimethyl-
3,3-Bis(methoxymethyl)-2,6-dimethylheptane
2-Isopentyl-2-isopropyl-1,3-dimethoxypropane
1,3-Dimethoxy-2-isoamyl-2-isopropylpropane
1,3-Dimethoxy-2-isopentyl-2-isopropylpropane
2-Isopropyl-2-isopentyl-1,3-dimethoxypropane
2-Isopropyl-2-isoamyl-1,3-dimethoxypropane
2-Isopropyl-isopentyl-1,3-dimethoxypropane
Identifiers:
SMILES:
COCC(CCC(C)C)(COC)C(C)C
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
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 | 216.36 g/mol | CAS Common Chemistry |
| 216.36499999999995 g/mol | RDKit | |
| 216.208930136 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 |
| Molar Refractivity | 65.09500000000006 | RDKit |
