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Diisoamyl Ether
CAS: 544-01-4 | C10H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-01-4
Molecular Formula:
C10H22O
Molecular Mass:
158.29 g/mol
Names and Synonyms:
Diisoamyl Ether
Butane, 1,1′-oxybis[3-methyl-
Isopentyl ether
1,1′-Oxybis[3-methylbutane]
Diisoamyl ether
Isoamyl ether
Isoamyl oxide
Diisopentyl ether
Di-3-methylbutyl ether
NSC 9281
3-Methyl-1-(3-methylbutoxy)butane
Identifiers:
SMILES:
CC(C)CCOCCC(C)C
InChI:
InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
Key Properties
Boiling Point
172.5 °C
CAS Common Chemistry
Density
0.78 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.285 g/mol | RDKit | |
| 158.167065324 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7777 g/cm3 @ Temp: 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 |
| Molar Refractivity | 49.72900000000003 | RDKit |
