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Molecule
Isoamyl Laurate
CAS: 6309-51-9 · C17H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6309-51-9
- Molecular Formula
- C17H34O2
- Molecular Mass
- 270.46 g/mol
Identifiers
CAS Registry Number
6309-51-9
SMILES
CCCCCCCCCCCC(=O)OCCC(C)C
InChI Key
FVKRIDSRWFEQME-UHFFFAOYSA-N
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
Names and Synonyms
- Isoamyl Laurate Common Name
- Dodecanoic acid, 3-methylbutyl ester Synonym
- Lauric acid, isopentyl ester Synonym
- Isopentyl alcohol, laurate Synonym
- Isoamyl laurate Synonym
- Isopentyl laurate Synonym
- 3-Methylbutyl dodecanoate Synonym
- NSC 42577 Synonym
- Isoamyl dodecanoate Synonym
- Dermofeel sensolv Synonym
- Radiosolve 7529 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.46 g/mol | CAS Common Chemistry |
| 270.45699999999994 g/mol | RDKit | |
| 270.457 g/mol | RDKit | |
| 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 |
| 5.4966 | RDKit | |
| 6.0 | chempirical lib | |
| Molar Refractivity | 82.25800000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 270.255880328 g/mol | RDKit |
| Boiling Point | 169 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 270.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H34O2.
