Back to Search
Dipentyl Phthalate
CAS: 131-18-0 | C18H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-18-0
Molecular Formula:
C18H26O4
Molecular Mass:
306.40 g/mol
Names and Synonyms:
Dipentyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-dipentyl ester
Phthalic acid, dipentyl ester
1,2-Benzenedicarboxylic acid, dipentyl ester
Amoil
Amyl phthalate
Diamyl phthalate
Dipentyl phthalate
Di-n-amyl phthalate
Di-n-pentyl phthalate
Di-n-pentyl o-phthalate
NSC 4720
1,2-Dipentyl benzene-1,2-dicarboxylate
Identifiers:
SMILES:
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChI:
InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
Key Properties
Boiling Point
342 °C
CAS Common Chemistry
Density
1.02 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 | 306.40 g/mol | CAS Common Chemistry |
| 306.4020000000001 g/mol | RDKit | |
| 306.183109312 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.022 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 342 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)C=1C=CC=CC1C(=O)OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPKKHRVROFYTEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipentyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 4.380600000000004 | RDKit |
| Molar Refractivity | 86.05700000000006 | RDKit |
