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Molecule
Trans-4-Methylcyclohexanol
CAS: 7731-29-5 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7731-29-5
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
7731-29-5
SMILES
C[C@H]1CC[C@H](O)CC1
InChI Key
MQWCXKGKQLNYQG-LJGSYFOKNA-N
InChI
InChI=1/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7-
Names and Synonyms
- Trans-4-Methylcyclohexanol Synonym
- Cyclohexanol, 4-methyl-, trans- Synonym
- trans-4-Methylcyclohexanol Synonym
- trans-4-Methylcyclohexan-1-ol Synonym
- 4-trans-Methylcyclohexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.913 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7- | CAS Common Chemistry |
| InChI Key | InChIKey=MQWCXKGKQLNYQG-LJGSYFOKNA-N | CAS Common Chemistry |
| Melting Point | 80-80.5 °C | CAS Common Chemistry |
| Name | trans-4-Methylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5574 | RDKit |
| Molar Refractivity | 33.63879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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Quick conversion
MW = 114.19 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
