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Diisobutyl Phthalate
CAS: 84-69-5 | C16H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-69-5
Molecular Formula:
C16H22O4
Molecular Mass:
278.35 g/mol
Names and Synonyms:
Diisobutyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
Phthalic acid, diisobutyl ester
1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester
Diisobutyl phthalate
Hexaplas M/1B
Palatinol IC
Isobutyl phthalate
Di-iso-Butyl phthalate
Di(isobutyl) 1,2-benzenedicarboxylate
Di(2-methylpropyl) phthalate
1,2-Benzenedicarboxylic acid diisobutyl ester
Reomol DiBP
NSC 15316
Bis(2-methylpropyl) phthalate
2-Methylpropyl phthalate
Bis(2-methylpropyl) o-phthalate
Identifiers:
SMILES:
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChI:
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
Key Properties
Boiling Point
296.5 °C
CAS Common Chemistry
Melting Point
-64 °C
CAS Common Chemistry
Density
1.04 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 | 278.35 g/mol | CAS Common Chemistry |
| 278.348 g/mol | RDKit | |
| 278.151809184 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.039 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisobutyl_phthalate | CAS Common Chemistry |
| Boiling Point | 296.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C=1C=CC=CC1C(=O)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -64 °C | CAS Common Chemistry |
| Name | Diisobutyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 3.3122000000000025 | RDKit |
| Molar Refractivity | 76.68300000000005 | RDKit |
