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Molecule
3-[[5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]-1,2-Propanediol
CAS: 87061-04-9 · C13H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87061-04-9
- Molecular Formula
- C13H26O3
- Molecular Mass
- 230.35 g/mol
Identifiers
CAS Registry Number
87061-04-9
SMILES
CC1CCC(C(C)C)C(OCC(O)CO)C1
InChI Key
MDVYIGJINBYKOM-UHFFFAOYSA-N
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
Names and Synonyms
- 3-[[5-Methyl-2-(1-Methylethyl)Cyclohexyl]Oxy]-1,2-Propanediol Systematic Name
- 1,2-Propanediol, 3-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- Synonym
- 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol Synonym
- TK 10 Synonym
- 3-((2-Isopropyl-5-methylcyclohexyl)oxy)propane-1,2-diol Synonym
- 3-[[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy]propane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.35 g/mol | CAS Common Chemistry |
| 230.34799999999996 g/mol | RDKit | |
| 230.348 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 230.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O3.
