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Molecule
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
Identifiers
CAS Registry Number
131-18-0
SMILES
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChI Key
IPKKHRVROFYTEK-UHFFFAOYSA-N
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
Names and Synonyms
- Dipentyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1,2-dipentyl ester Synonym
- Phthalic acid, dipentyl ester Synonym
- 1,2-Benzenedicarboxylic acid, dipentyl ester Synonym
- Amoil Synonym
- Amyl phthalate Synonym
- Diamyl phthalate Synonym
- Dipentyl phthalate Synonym
- Di-n-amyl phthalate Synonym
- Di-n-pentyl phthalate Synonym
- Di-n-pentyl o-phthalate Synonym
- NSC 4720 Synonym
- 1,2-Dipentyl benzene-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.40 g/mol | CAS Common Chemistry |
| 306.4020000000001 g/mol | RDKit | |
| 306.402 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.022 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 4.380600000000004 | RDKit |
| 4.3806 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 86.05700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 306.183109312 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
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 = 306.40 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
