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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
Names and Synonyms:
Di-N-Octyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester
Phthalic acid, dioctyl ester
1,2-Benzenedicarboxylic acid, dioctyl ester
Di-n-octyl phthalate
Dinopol NOP
n-Octyl phthalate
Vinycizer 85
Octyl phthalate
Phthalic acid dioctyl ester
DNOP
Dioctyl o-phthalate
Dicaprylyl phthalate
NSC 15318
Bis(n-octyl) phthalate
Monocizer W 555
1,2-Di-n-octyl phthalate
Dioctyl phthalate
Identifiers:
SMILES:
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
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
Key Properties
Boiling Point
220 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
0.98 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 | 390.56 g/mol | CAS Common Chemistry |
| 390.56400000000036 g/mol | RDKit | |
| 390.277009696 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.978 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C @ Press: 4 Torr | 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 |
| LogP | 6.721200000000008 | RDKit |
| Molar Refractivity | 113.75900000000009 | RDKit |
