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Molecule
Propylene Glycol Dioleate
CAS: 105-62-4 · C39H72O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-62-4
- Molecular Formula
- C39H72O4
- Molecular Mass
- 605.00 g/mol
Identifiers
CAS Registry Number
105-62-4
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=CCCCCCCCC
InChI Key
UMHYVXGZRGOICM-AUYXYSRINA-N
InChI
InChI=1/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-
Names and Synonyms
- Propylene Glycol Dioleate Common Name
- 9-Octadecenoic acid (9Z)-, 1,1′-(1-methyl-1,2-ethanediyl) ester Synonym
- Oleic acid, propylene ester Synonym
- 9-Octadecenoic acid (Z)-, 1-methyl-1,2-ethanediyl ester Synonym
- 9-Octadecenoic acid (9Z)-, 1-methyl-1,2-ethanediyl ester Synonym
- 1,2-Propanediol dioleate Synonym
- 1,2-Propylene glycol dioleate Synonym
- 1,2-Dioleoyloxypropane Synonym
- Propylene glycol dioleate Synonym
- Rikemal PO 200 Synonym
- Radia 7204 Synonym
- Cithrol PGDO Synonym
- 1-Methyl-1,2-ethanediyl dioleate Synonym
- Priolube 1430 Synonym
- Emalex PG-di-O Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 605.00 g/mol | CAS Common Chemistry |
| 605.001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19- | CAS Common Chemistry |
| InChI Key | InChIKey=UMHYVXGZRGOICM-AUYXYSRINA-N | CAS Common Chemistry |
| Name | Propylene glycol dioleate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 33 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 12.536299999999981 | RDKit |
| 12.5363 | RDKit | |
| 12.99 | chempirical lib | |
| Molar Refractivity | 185.4169999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 604.5430607839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 605.00 g/mol. Edit any field — others recompute live.
