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Molecule
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
Identifiers
CAS Registry Number
142-77-8
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OCCCC
InChI Key
WIBFFTLQMKKBLZ-SEYXRHQNSA-N
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-
Names and Synonyms
- Butyl Oleate Common Name
- Kemester 4000 Synonym
- Butyl (Z)-9-octadecenoate Synonym
- Kaolube 804 Synonym
- 9-Octadecenoic acid (9Z)-, butyl ester Synonym
- Oleic acid, butyl ester Synonym
- 9-Octadecenoic acid (Z)-, butyl ester Synonym
- Butyl oleate Synonym
- Hallco C 503 Synonym
- Kessco 554 Synonym
- Kesscoflex BO Synonym
- Wilmar Butyl Oleate Synonym
- Witcizer 100 Synonym
- Witcizer 101 Synonym
- Advaplast 42 Synonym
- n-Butyl oleate Synonym
- Butyl cis-9-octadecenoate Synonym
- Plasthall 914 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.58 g/mol | CAS Common Chemistry |
| 338.5760000000001 g/mol | RDKit | |
| 338.576 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8704 g/cm3 @ 15 °C | 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 |
| 7.3672 | RDKit | |
| 7.59 | chempirical lib | |
| Molar Refractivity | 105.31900000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8636 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 338.318480584 g/mol | RDKit |
| Boiling Point | 228 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 338.58 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H42O2.
