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Molecule
Decyl Oleate
CAS: 3687-46-5 · C28H54O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3687-46-5
- Molecular Formula
- C28H54O2
- Molecular Mass
- 422.74 g/mol
Identifiers
CAS Registry Number
3687-46-5
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OCCCCCCCCCC
InChI Key
SASYSVUEVMOWPL-NXVVXOECSA-N
InChI
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-
Names and Synonyms
- Decyl Oleate Common Name
- 9-Octadecenoic acid (9Z)-, decyl ester Synonym
- Oleic acid, decyl ester Synonym
- 9-Octadecenoic acid (Z)-, decyl ester Synonym
- Cetiol V Synonym
- Decyl oleate Synonym
- Ceraphyl 140 Synonym
- Standamul CTV Synonym
- Oleic acid n-decyl ester Synonym
- Tegosoft DO Synonym
- Estol DCO 3662 Synonym
- Saboderm DO Synonym
- Decyl cis-9-octadecenoate Synonym
- Cetiol V-PH Synonym
- Kollicream DO Synonym
- Decyl cis-9-octadecenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.74 g/mol | CAS Common Chemistry |
| 422.73800000000034 g/mol | RDKit | |
| 422.738 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.862 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCCCCC)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- | CAS Common Chemistry |
| InChI Key | InChIKey=SASYSVUEVMOWPL-NXVVXOECSA-N | CAS Common Chemistry |
| Melting Point | 2.8 °C | CAS Common Chemistry |
| Name | Decyl oleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 9.707799999999999 | RDKit |
| 9.7078 | RDKit | |
| 9.93 | chempirical lib | |
| Molar Refractivity | 133.02100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8929 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 422.412380968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 422.74 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
