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Molecule
Diisobutyl Phthalate
CAS: 84-69-5 · C16H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-69-5
- Molecular Formula
- C16H22O4
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
84-69-5
SMILES
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChI Key
MGWAVDBGNNKXQV-UHFFFAOYSA-N
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
Names and Synonyms
- Diisobutyl Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester Synonym
- Phthalic acid, diisobutyl ester Synonym
- 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester Synonym
- Diisobutyl phthalate Synonym
- Hexaplas M/1B Synonym
- Palatinol IC Synonym
- Isobutyl phthalate Synonym
- Di-iso-Butyl phthalate Synonym
- Di(isobutyl) 1,2-benzenedicarboxylate Synonym
- Di(2-methylpropyl) phthalate Synonym
- 1,2-Benzenedicarboxylic acid diisobutyl ester Synonym
- Reomol DiBP Synonym
- NSC 15316 Synonym
- Bis(2-methylpropyl) phthalate Synonym
- 2-Methylpropyl phthalate Synonym
- Bis(2-methylpropyl) o-phthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.348 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.039 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 3.3122000000000025 | RDKit |
| 3.3122 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 76.68300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 278.151809184 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 = 278.35 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O4.
