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Molecule
Hexyl Methyl Ether
CAS: 4747-07-3 · C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4747-07-3
- Molecular Formula
- C7H16O
- Molecular Mass
- 116.20 g/mol
Identifiers
CAS Registry Number
4747-07-3
SMILES
CCCCCCOC
InChI Key
ICBJCVRQDSQPGI-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
Names and Synonyms
- Hexyl Methyl Ether Synonym
- Hexane, 1-methoxy- Synonym
- Ether, hexyl methyl Synonym
- 1-Methoxyhexane Synonym
- Hexyl methyl ether Synonym
- Methyl hexyl ether Synonym
- n-Hexyl methyl ether Synonym
- Diola (fragrance) Synonym
- Diola Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.20 g/mol | CAS Common Chemistry |
| 116.204 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.7997 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 126.1 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICBJCVRQDSQPGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2131 | RDKit |
| Molar Refractivity | 36.017999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 116.20 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O.
