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Bis(2-Ethylhexyl) Phthalate
CAS: 117-81-7 | C24H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-81-7
Molecular Formula:
C24H38O4
Molecular Weight:
390.5640000000003 g/mol
Names and Synonyms:
Bis(2-Ethylhexyl) Phthalate
Ergoplast FDO-S
Reomol D 79P
Ergoplast FDO
Good-rite GP 264
Bisoflex DOP
Vinycizer 80
Eviplast 81
Eviplast 80
Di(2-ethylhexyl) phthalate
Fleximel
DEHP
Kodaflex DEHP
Bis(2-ethylhexyl) phthalate
2-Ethylhexyl phthalate
Bis(2-ethylhexyl) 1,2-benzenedicarboxylate
Phthalic acid dioctyl ester
Bisoflex 81
Vestinol AH
Ethylhexyl phthalate
Sicol 150
Kodaflex DOP
Dioctyl phthalate
Palatinol AH
Octyl phthalate
Witcizer 312
Truflex DOP
Staflex DOP
Pittsburgh PX 138
Octoil
Flexol DOP
DOP
Compound 889
1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester
Phthalic acid, bis(2-ethylhexyl) ester
JSWD-DOP
JSWD DOP
LGflex DPHP
YGT 3
D 109648
JSSD-DOP
Codan Set L 86P
Diplast O
DOPT
R 8000
Scandinol SC 1000
ZS
ZS (plasticizer)
Palatinol DOP
ESBO-D 82
NSC 17069
Palatinol AH-L
Flexol DOD
Garbeflex DOP-D 40
3315AF2
Jayflex DOP
Diacizer DOP
Plasthall DOP
Vinycizer 80K
Phthalic acid di(2-ethylhexyl) ester
Corflex 400
Sansocizer R 8000
Di(isooctyl) phthalate
Sconamoll DOP
Hatco DOP
Etalon
Etalon (plasticizer)
Monocizer DOP
Sansocizer DOP
DOF
DOF (Russian plasticizer)
Bis(2-ethylhexyl) o-phthalate
1,2-Benzenedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
Identifiers:
SMILES:
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChI:
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 390.56 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bis(2-ethylhexyl)_phthalate None | Legacy Database |
| cas-boiling-point | 230 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCC None | Legacy Database |
| cas-density | 0.9861 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BJQHLKABXJIVAM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -55 °C None | Legacy Database |
| cas-name | Dioctyl phthalate None | Legacy Database |
| wikipedia-name | Bis(2-ethylhexyl) phthalate None | Legacy Database |
| LogP | 6.433000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 390.5640000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 390.277009696 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 14 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 113.61900000000009 | RDKit |
