Back to Search
Dipropyl Phthalate
CAS: 131-16-8 | C14H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-16-8
Molecular Formula:
C14H18O4
Molecular Mass:
250.29 g/mol
Names and Synonyms:
Dipropyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-dipropyl ester
Phthalic acid, dipropyl ester
1,2-Benzenedicarboxylic acid, dipropyl ester
Dipropyl phthalate
Di-n-Propyl phthalate
Dipropyl benzene-1,2-dicarboxylate
NSC 15314
Identifiers:
SMILES:
CCCOC(=O)c1ccccc1C(=O)OCCC
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
Key Properties
Boiling Point
317.5 °C
CAS Common Chemistry
Density
1.08 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 | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999993 g/mol | RDKit | |
| 250.120509056 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0820 g/cm3 @ Temp: 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 |
| LogP | 2.8202000000000016 | RDKit |
| Molar Refractivity | 67.58900000000004 | RDKit |
