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Molecule
2-Hexyldecanoic Acid
CAS: 25354-97-6 · C16H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25354-97-6
- Molecular Formula
- C16H32O2
- Molecular Mass
- 256.43 g/mol
Identifiers
CAS Registry Number
25354-97-6
SMILES
CCCCCCCCC(CCCCCC)C(=O)O
InChI Key
JMOLZNNXZPAGBH-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
Names and Synonyms
- 2-Hexyldecanoic Acid Synonym
- Decanoic acid, 2-hexyl- Synonym
- 2-Hexyldecanoic acid Synonym
- C16 Guerbet fatty acid Synonym
- Isocarb 16 Synonym
- 2-n-Hexyldecanoic acid Synonym
- Isopalmitic acid Synonym
- Fine Oxocol Isopalmitic Acid 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8817 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(CCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=JMOLZNNXZPAGBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-Hexyldecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.408200000000004 | RDKit |
| 5.4082 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 77.87780000000006 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 256.43 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H32O2.
