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Trans-1-Isocyanato-4-Methylcyclohexane
CAS: 32175-00-1 | C8H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32175-00-1
Molecular Formula:
C8H13NO
Molecular Weight:
139.19799999999998 g/mol
Names and Synonyms:
Trans-1-Isocyanato-4-Methylcyclohexane
trans-4-Methylcyclohexyl isocyanate
trans-1-Isocyanato-4-methylcyclohexane
Isocyanic acid, 4-methylcyclohexyl ester, trans-
Cyclohexane, 1-isocyanato-4-methyl-, trans-
Identifiers:
SMILES:
C[C@H]1CC[C@H](N=C=O)CC1
InChI:
InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C=NC1CCC(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8- None | Legacy Database |
| cas-inchi-key | InChIKey=SWSXEZOUBBVKCO-ZKCHVHJHNA-N None | Legacy Database |
| cas-name | trans-1-Isocyanato-4-methylcyclohexane None | Legacy Database |
| LogP | 1.9009 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.541500000000006 | RDKit |
