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Molecule
4-Methyl-2-Pentyl-1,3-Dioxolane
CAS: 1599-49-1 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1599-49-1
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
1599-49-1
SMILES
CCCCCC1OCC(C)O1
InChI Key
GWMSIWCZZKMUQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
Names and Synonyms
- 4-Methyl-2-Pentyl-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 4-methyl-2-pentyl- Synonym
- 4-Methyl-2-pentyl-1,3-dioxolane Synonym
- 2-Pentyl-4-methyl-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Canonical SMILES | O1CC(OC1CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWMSIWCZZKMUQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-pentyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.3281 | RDKit |
| Molar Refractivity | 44.429000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
