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Molecule
Diisoamyl Ether
CAS: 544-01-4 · C10H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 544-01-4
- Molecular Formula
- C10H22O
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
544-01-4
SMILES
CC(C)CCOCCC(C)C
InChI Key
AQZGPSLYZOOYQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
Names and Synonyms
- Diisoamyl Ether Common Name
- Butane, 1,1′-oxybis[3-methyl- Synonym
- Isopentyl ether Synonym
- 1,1′-Oxybis[3-methylbutane] Synonym
- Diisoamyl ether Synonym
- Isoamyl ether Synonym
- Isoamyl oxide Synonym
- Diisopentyl ether Synonym
- Di-3-methylbutyl ether Synonym
- NSC 9281 Synonym
- 3-Methyl-1-(3-methylbutoxy)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.285 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7777 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Boiling Point | 172.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCC(C)C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQZGPSLYZOOYQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisoamyl ether | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.095200000000002 | RDKit |
| 3.0952 | RDKit | |
| Molar Refractivity | 49.72900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 158.29 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O.
