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Molecule
3-Methoxy-3-Methyl-1-Butanol
CAS: 56539-66-3 · C6H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56539-66-3
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
56539-66-3
SMILES
COC(C)(C)CCO
InChI Key
MFKRHJVUCZRDTF-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3
Names and Synonyms
- 3-Methoxy-3-Methyl-1-Butanol Synonym
- 1-Butanol, 3-methoxy-3-methyl- Synonym
- 3-Methoxy-3-methyl-1-butanol Synonym
- 3-Methyl-3-methoxy-1-hydroxybutane Synonym
- 3-Methyl-3-methoxybutanol Synonym
- 3-Methyl-3-methoxy-1-butanol Synonym
- 3-Methoxy-3-methylbutanol Synonym
- Solfit Synonym
- 3-Methyl-3-(methyloxy)butan-1-ol Synonym
- Solfit S 110 Synonym
- 3-Methoxy-3-methyl-1-butyl alcohol Synonym
- 3-Methoxy-3-methylbutan-1-ol Synonym
- Finetop J 210 Synonym
- Solfit MMB Synonym
- 3-Methyl-3-methoxybutyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999999 g/mol | RDKit | |
| 118.176 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9220 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCC(OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFKRHJVUCZRDTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-3-methyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.7938000000000001 | RDKit |
| 0.7938 | RDKit | |
| Molar Refractivity | 32.79079999999998 cm³/mol | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
| Boiling Point | 175 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 118.18 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
