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Molecule
1,4-Diisopropoxybenzene
CAS: 7495-78-5 · C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7495-78-5
- Molecular Formula
- C12H18O2
- Molecular Mass
- 194.27 g/mol
Identifiers
CAS Registry Number
7495-78-5
SMILES
CC(C)Oc1ccc(OC(C)C)cc1
InChI Key
HXINKONAVYDDKZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-9(2)13-11-5-7-12(8-6-11)14-10(3)4/h5-10H,1-4H3
Names and Synonyms
- 1,4-Diisopropoxybenzene Systematic Name
- Benzene, 1,4-bis(1-methylethoxy)- Synonym
- Benzene, p-diisopropoxy- Synonym
- 1,4-Bis(1-methylethoxy)benzene Synonym
- p-Diisopropoxybenzene Synonym
- 1,4-Diisopropoxybenzene Synonym
- NSC 407768 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.27 g/mol | CAS Common Chemistry |
| 194.274 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.065 g/cm3 @ 34 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(OC(C)C)C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-9(2)13-11-5-7-12(8-6-11)14-10(3)4/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXINKONAVYDDKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diisopropoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.261000000000002 | RDKit |
| 3.261 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 57.97000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 194.130679816 g/mol | RDKit |
| Boiling Point | 235 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 194.27 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
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