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Molecule
Dodecanoic Acid, Decyl Ester
CAS: 36528-28-6 · C22H44O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36528-28-6
- Molecular Formula
- C22H44O2
- Molecular Mass
- 340.59 g/mol
Identifiers
CAS Registry Number
36528-28-6
SMILES
CCCCCCCCCCCC(=O)OCCCCCCCCCC
InChI Key
RAPXDXJBAYUBHI-UHFFFAOYSA-N
InChI
InChI=1S/C22H44O2/c1-3-5-7-9-11-13-14-16-18-20-22(23)24-21-19-17-15-12-10-8-6-4-2/h3-21H2,1-2H3
Names and Synonyms
- Dodecanoic Acid, Decyl Ester Systematic Name
- Dodecanoic acid, decyl ester Synonym
- Lauric acid, decyl ester Synonym
- Decyl laurate Synonym
- Decyl dodecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.59 g/mol | CAS Common Chemistry |
| 340.59200000000016 g/mol | RDKit | |
| 340.592 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCC)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H44O2/c1-3-5-7-9-11-13-14-16-18-20-22(23)24-21-19-17-15-12-10-8-6-4-2/h3-21H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAPXDXJBAYUBHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dodecanoic acid, decyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.591200000000009 | RDKit |
| 7.5912 | RDKit | |
| 7.95 | chempirical lib | |
| Molar Refractivity | 105.4130000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 340.334130648 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 = 340.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H44O2.
