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3,6-Di(Methyl-D3)Benzene-1,2,4,5-D4
CAS: 41051-88-1 | C8H10
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
41051-88-1
Molecular Formula:
C8H10
Molecular Mass:
116.23 g/mol
Names and Synonyms:
3,6-Di(Methyl-D3)Benzene-1,2,4,5-D4
Benzene-1,2,4,5-d4, 3,6-di(methyl-d3)-
p-Xylene-d10
3,6-Di(methyl-d3)benzene-1,2,4,5-d4
Perdeuterated p-xylene
Perdeutero-p-xylene
Perdeuterio-p-xylene
p-Xylene-d8
Perdeuterated 1,4-dimethylbenzene
Identifiers:
SMILES:
[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])[2H]
InChI:
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D
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 | 116.23 g/mol | CAS Common Chemistry |
| 116.22901777999995 g/mol | RDKit | |
| 116.14101777999997 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D | CAS Common Chemistry |
| InChI Key | InChIKey=URLKBWYHVLBVBO-ZGYYUIRESA-N | CAS Common Chemistry |
| Name | 3,6-Di(methyl-d3)benzene-1,2,4,5-d4 | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.30344 | RDKit |
| Molar Refractivity | 35.916000000000004 | RDKit |
