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Molecule
Butyl Palmitate
CAS: 111-06-8 · C20H40O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-06-8
- Molecular Formula
- C20H40O2
- Molecular Mass
- 312.54 g/mol
Identifiers
CAS Registry Number
111-06-8
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCC
InChI Key
GLYJVQDYLFAUFC-UHFFFAOYSA-N
InChI
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
Names and Synonyms
- Butyl Palmitate Common Name
- Hexadecanoic acid, butyl ester Synonym
- Palmitic acid, butyl ester Synonym
- n-Butyl hexadecanoate Synonym
- Butyl palmitate Synonym
- n-Butyl palmitate Synonym
- Butyl hexadecanoate Synonym
- NSC 4815 Synonym
- Palmitic acid n-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.54 g/mol | CAS Common Chemistry |
| 312.53800000000007 g/mol | RDKit | |
| 312.538 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GLYJVQDYLFAUFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.9 °C | CAS Common Chemistry |
| Name | Butyl palmitate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.811000000000008 | RDKit |
| 6.811 | RDKit | |
| 7.17 | chempirical lib | |
| Molar Refractivity | 96.17900000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.95 | RDKit |
| Exact Mass | 312.30283052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 312.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H40O2.
