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Metaldehyde
CAS: 108-62-3 | C8H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-62-3
Molecular Formula:
C8H16O4
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Metaldehyde
1,3,5,7-Tetroxocane, 2,4,6,8-tetramethyl-
Metaldehyde
2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane
Acetaldehyde, tetramer
Slugfest
2,4,6,8-Tetramethyl-1,3,5,7-tetraoxacyclooctane
2,4,6,8-Tetramethyl-1,3,5,7-tetraoxocane
Identifiers:
SMILES:
CC1OC(C)OC(C)OC(C)O1
InChI:
InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3
Key Properties
Melting Point
246 °C
CAS Common Chemistry
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 | 176.21 g/mol | CAS Common Chemistry |
| 176.212 g/mol | RDKit | |
| 176.104858992 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metaldehyde | CAS Common Chemistry |
| Canonical SMILES | O1C(OC(OC(OC1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKKDCARASOJPNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C | CAS Common Chemistry |
| Name | Metaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 1.4504 | RDKit |
| Molar Refractivity | 42.18800000000002 | RDKit |
