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Molecule
Dibutyl Phthalate
CAS: 84-74-2 · C16H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-74-2
- Molecular Formula
- C16H22O4
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
84-74-2
SMILES
CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChI Key
DOIRQSBPFJWKBE-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Names and Synonyms
- Dibutyl Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester Synonym
- Phthalic acid, dibutyl ester Synonym
- 1,2-Benzenedicarboxylic acid, dibutyl ester Synonym
- PX 104 Synonym
- Celluflex DPB Synonym
- Dibutyl phthalate Synonym
- Di-n-butyl phthalate Synonym
- Elaol Synonym
- Palatinol C Synonym
- Polycizer DBP Synonym
- Staflex DBP Synonym
- Witcizer 300 Synonym
- Hexaplas M/B Synonym
- Butyl phthalate Synonym
- n-Butyl phthalate Synonym
- Genoplast B Synonym
- Unimoll DB Synonym
- DBP Synonym
- Ergoplast FDB Synonym
- Di(n-butyl) 1,2-benzenedicarboxylate Synonym
- Dibutyl o-phthalate Synonym
- DBP (ester) Synonym
- Bis-n-butyl phthalate Synonym
- Hatco DBP Synonym
- Phthalic acid di-n-butyl ester Synonym
- Corflex 440 Synonym
- Monocizer DBP Synonym
- Kodaflex DBP Synonym
- Vestinol C Synonym
- Plasthall DBP Synonym
- NSC 6370 Synonym
- Dibutyl ester 1,2-benzenedicarboxylic acid Synonym
- YH 1BD2 Synonym
- Ruifeng VP 201 Synonym
- VP 201 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 | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0465 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_phthalate | CAS Common Chemistry |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1C(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Dibutyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.600400000000003 | RDKit |
| 3.6004 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 76.82300000000005 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 278.35 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O4.
