Back to Search
Butyl Oleate
CAS: 142-77-8 | C22H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-77-8
Molecular Formula:
C22H42O2
Molecular Mass:
338.58 g/mol
Names and Synonyms:
Butyl Oleate
9-Octadecenoic acid (9Z)-, butyl ester
Oleic acid, butyl ester
9-Octadecenoic acid (Z)-, butyl ester
Butyl oleate
Hallco C 503
Kessco 554
Kesscoflex BO
Wilmar Butyl Oleate
Witcizer 100
Witcizer 101
Advaplast 42
n-Butyl oleate
Butyl cis-9-octadecenoate
Plasthall 914
Kemester 4000
Butyl (Z)-9-octadecenoate
Kaolube 804
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
Key Properties
Boiling Point
228 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-26.4 °C
CAS Common Chemistry
Density
0.87 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 | 338.58 g/mol | CAS Common Chemistry |
| 338.5760000000001 g/mol | RDKit | |
| 338.318480584 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8704 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 228 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12- | CAS Common Chemistry |
| InChI Key | InChIKey=WIBFFTLQMKKBLZ-SEYXRHQNSA-N | CAS Common Chemistry |
| Melting Point | -26.4 °C | CAS Common Chemistry |
| Name | Butyl oleate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.367200000000008 | RDKit |
| Molar Refractivity | 105.31900000000009 | RDKit |
