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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
Names and Synonyms:
Decyl Oleate
9-Octadecenoic acid (9Z)-, decyl ester
Oleic acid, decyl ester
9-Octadecenoic acid (Z)-, decyl ester
Cetiol V
Decyl oleate
Ceraphyl 140
Standamul CTV
Oleic acid n-decyl ester
Tegosoft DO
Estol DCO 3662
Saboderm DO
Decyl cis-9-octadecenoate
Cetiol V-PH
Kollicream DO
Decyl cis-9-octadecenoate
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OCCCCCCCCCC
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-
Key Properties
Melting Point
2.8 °C
CAS Common Chemistry
Density
0.86 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 | 422.74 g/mol | CAS Common Chemistry |
| 422.73800000000034 g/mol | RDKit | |
| 422.412380968 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.862 g/cm3 @ Temp: 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 |
| Molar Refractivity | 133.02100000000004 | RDKit |
