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Molecule
Dipropyl Phthalate
CAS: 131-16-8 · C14H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-16-8
- Molecular Formula
- C14H18O4
- Molecular Mass
- 250.29 g/mol
Identifiers
CAS Registry Number
131-16-8
SMILES
CCCOC(=O)c1ccccc1C(=O)OCCC
InChI Key
MQHNKCZKNAJROC-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
Names and Synonyms
- Dipropyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1,2-dipropyl ester Synonym
- Phthalic acid, dipropyl ester Synonym
- 1,2-Benzenedicarboxylic acid, dipropyl ester Synonym
- Dipropyl phthalate Synonym
- Di-n-Propyl phthalate Synonym
- Dipropyl benzene-1,2-dicarboxylate Synonym
- NSC 15314 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999993 g/mol | RDKit | |
| 250.294 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0820 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 317.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C=1C=CC=CC1C(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQHNKCZKNAJROC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipropyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.8202000000000016 | RDKit |
| 2.8202 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 67.58900000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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Quick conversion
MW = 250.29 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O4.
