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3-[[5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]-1,2-Propanediol
CAS: 87061-04-9 | C13H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87061-04-9
Molecular Formula:
C13H26O3
Molecular Mass:
230.35 g/mol
Names and Synonyms:
3-[[5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]-1,2-Propanediol
1,2-Propanediol, 3-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol
TK 10
3-((2-Isopropyl-5-methylcyclohexyl)oxy)propane-1,2-diol
3-[[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy]propane-1,2-diol
Identifiers:
SMILES:
CC1CCC(C(C)C)C(OCC(O)CO)C1
InChI:
InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
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 | 230.35 g/mol | CAS Common Chemistry |
| 230.34799999999996 g/mol | RDKit | |
| 230.188194692 g/mol | RDKit | |
| Canonical SMILES | OCC(O)COC1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDVYIGJINBYKOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.817 | RDKit |
| Molar Refractivity | 64.17560000000006 | RDKit |
