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2-(3-Chloropropyl)-2,5,5-Trimethyl-1,3-Dioxane
CAS: 88128-57-8 | C10H19ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88128-57-8
Molecular Formula:
C10H19ClO2
Molecular Mass:
206.71 g/mol
Names and Synonyms:
2-(3-Chloropropyl)-2,5,5-Trimethyl-1,3-Dioxane
1,3-Dioxane, 2-(3-chloropropyl)-2,5,5-trimethyl-
2-(3-Chloropropyl)-2,5,5-trimethyl-1,3-dioxane
Identifiers:
SMILES:
CC1(C)COC(C)(CCCCl)OC1
InChI:
InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3
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 | 206.71 g/mol | CAS Common Chemistry |
| 206.71299999999997 g/mol | RDKit | |
| 206.107357528 g/mol | RDKit | |
| Canonical SMILES | ClCCCC1(OCC(C)(C)CO1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LESDKFYPLUGGMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Chloropropyl)-2,5,5-trimethyl-1,3-dioxane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.794600000000001 | RDKit |
| Molar Refractivity | 54.04400000000005 | RDKit |
