Back to Search
Molecule
Di-N-Octyl Phthalate
CAS: 117-84-0 · C24H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-84-0
- Molecular Formula
- C24H38O4
- Molecular Mass
- 390.56 g/mol
Identifiers
CAS Registry Number
117-84-0
SMILES
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChI Key
MQIUGAXCHLFZKX-UHFFFAOYSA-N
InChI
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
Names and Synonyms
- Di-N-Octyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester Synonym
- Phthalic acid, dioctyl ester Synonym
- 1,2-Benzenedicarboxylic acid, dioctyl ester Synonym
- Di-n-octyl phthalate Synonym
- Dinopol NOP Synonym
- n-Octyl phthalate Synonym
- Vinycizer 85 Synonym
- Octyl phthalate Synonym
- Phthalic acid dioctyl ester Synonym
- DNOP Synonym
- Dioctyl o-phthalate Synonym
- Dicaprylyl phthalate Synonym
- NSC 15318 Synonym
- Bis(n-octyl) phthalate Synonym
- Monocizer W 555 Synonym
- 1,2-Di-n-octyl phthalate Synonym
- Dioctyl phthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.56 g/mol | CAS Common Chemistry |
| 390.56400000000036 g/mol | RDKit | |
| 390.564 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.978 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQIUGAXCHLFZKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | Di-n-octyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 6.721200000000008 | RDKit |
| 6.7212 | RDKit | |
| 6.53 | chempirical lib | |
| Molar Refractivity | 113.75900000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 390.277009696 g/mol | RDKit |
| Boiling Point | 220 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 390.56 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H38O4.
