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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
Names and Synonyms:
Butyl Laurate
Dodecanoic acid, butyl ester
Lauric acid, butyl ester
Butyl dodecanoate
Butyl laurate
NSC 3920
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCCCC
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
Key Properties
Boiling Point
145 °C @ Press: 3 Torr
CAS Common Chemistry
Density
0.86 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 | 256.43 g/mol | CAS Common Chemistry |
| 256.4299999999999 g/mol | RDKit | |
| 256.240230264 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8593 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C @ Press: 3 Torr | 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 |
| Molar Refractivity | 77.71100000000007 | RDKit |
