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Butyl Laurate
CAS: 106-18-3 | C16H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-18-3
- Molecular Formula
- C16H32O2
- Molecular Mass
- 256.43 g/mol
Identifiers
CAS Registry Number
106-18-3
SMILES
CCCCCCCCCCCC(=O)OCCCC
InChI Key
NDKYEUQMPZIGFN-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
Names and Synonyms
- Butyl Laurate Synonym
- Dodecanoic acid, butyl ester Synonym
- Lauric acid, butyl ester Synonym
- Butyl dodecanoate Synonym
- Butyl laurate Synonym
- NSC 3920 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.43 g/mol | CAS Common Chemistry |
| 256.4299999999999 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8593 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCC)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDKYEUQMPZIGFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl laurate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.250600000000005 | RDKit |
| 5.2506 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 77.71100000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 256.240230264 g/mol | RDKit |
| Boiling Point | 145 °C @ 3 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C16H32O2.
