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Molecule
Trans-1-Isocyanato-4-Methylcyclohexane
CAS: 32175-00-1 · C8H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32175-00-1
- Molecular Formula
- C8H13NO
- Molecular Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
32175-00-1
SMILES
C[C@H]1CC[C@H](N=C=O)CC1
InChI Key
SWSXEZOUBBVKCO-ZKCHVHJHNA-N
InChI
InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8-
Names and Synonyms
- Trans-1-Isocyanato-4-Methylcyclohexane Common Name
- Cyclohexane, 1-isocyanato-4-methyl-, trans- Synonym
- Isocyanic acid, 4-methylcyclohexyl ester, trans- Synonym
- trans-1-Isocyanato-4-methylcyclohexane Synonym
- trans-4-Methylcyclohexyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.19799999999998 g/mol | RDKit | |
| 139.198 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8- | CAS Common Chemistry |
| InChI Key | InChIKey=SWSXEZOUBBVKCO-ZKCHVHJHNA-N | CAS Common Chemistry |
| Name | trans-1-Isocyanato-4-methylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.9009 | RDKit |
| 1.93 | chempirical lib | |
| Molar Refractivity | 39.541500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 139.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO.
