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Molecule
Diisopropyl Phthalate
CAS: 605-45-8 · C14H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 605-45-8
- Molecular Formula
- C14H18O4
- Molecular Mass
- 250.29 g/mol
Identifiers
CAS Registry Number
605-45-8
SMILES
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
InChI Key
QWDBCIAVABMJPP-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
Names and Synonyms
- Diisopropyl Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1,2-bis(1-methylethyl) ester Synonym
- Phthalic acid, diisopropyl ester Synonym
- 1,2-Benzenedicarboxylic acid, bis(1-methylethyl) ester Synonym
- Diisopropyl phthalate Synonym
- Diisopropyl phthalic acid Synonym
- NSC 15315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999998 g/mol | RDKit | |
| 250.294 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0740 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=CC1C(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWDBCIAVABMJPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisopropyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.817000000000001 | RDKit |
| 2.817 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 67.54500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 250.120509056 g/mol | RDKit |
| Boiling Point | 130 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 250.29 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O4.
