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Trans-1,4-Cyclohexanedimethanol
CAS: 3236-48-4 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3236-48-4
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
Trans-1,4-Cyclohexanedimethanol
1,4-Cyclohexanedimethanol, trans-
trans-1,4-Cyclohexanedimethanol
trans-1,4-Bis(hydroxymethyl)cyclohexane
(trans-4-Hydroxymethylcyclohexyl)methanol
(trans-Cyclohexane-1,4-diyl)dimethanol
Identifiers:
SMILES:
OC[C@H]1CC[C@H](CO)CC1
InChI:
InChI=1/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-
Key Properties
Melting Point
100-330 °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 | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Canonical SMILES | OCC1CCC(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8- | CAS Common Chemistry |
| InChI Key | InChIKey=YIMQCDZDWXUDCA-ZKCHVHJHNA-N | CAS Common Chemistry |
| Melting Point | 100-330 °C | CAS Common Chemistry |
| Name | trans-1,4-Cyclohexanedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7773999999999999 | RDKit |
| Molar Refractivity | 39.6196 | RDKit |
