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Isoamyl Laurate
CAS: 6309-51-9 | C17H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6309-51-9
Molecular Formula:
C17H34O2
Molecular Mass:
270.46 g/mol
Names and Synonyms:
Isoamyl Laurate
Dodecanoic acid, 3-methylbutyl ester
Lauric acid, isopentyl ester
Isopentyl alcohol, laurate
Isoamyl laurate
Isopentyl laurate
3-Methylbutyl dodecanoate
NSC 42577
Isoamyl dodecanoate
Dermofeel sensolv
Radiosolve 7529
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCCC(C)C
InChI:
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
Key Properties
Boiling Point
169 °C @ Press: 2 Torr
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 | 270.46 g/mol | CAS Common Chemistry |
| 270.45699999999994 g/mol | RDKit | |
| 270.255880328 g/mol | RDKit | |
| Boiling Point | 169 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVKRIDSRWFEQME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl laurate | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 5.496600000000005 | RDKit |
| Molar Refractivity | 82.25800000000007 | RDKit |
