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2-Hexyldecanoic Acid
CAS: 25354-97-6 | C16H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25354-97-6
Molecular Formula:
C16H32O2
Molecular Mass:
256.43 g/mol
Names and Synonyms:
2-Hexyldecanoic Acid
Decanoic acid, 2-hexyl-
2-Hexyldecanoic acid
C16 Guerbet fatty acid
Isocarb 16
2-n-Hexyldecanoic acid
Isopalmitic acid
Fine Oxocol Isopalmitic Acid
Identifiers:
SMILES:
CCCCCCCCC(CCCCCC)C(=O)O
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)
Key Properties
Boiling Point
145 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.88 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8817 g/cm3 @ Temp: 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 |
| Molar Refractivity | 77.87780000000006 | RDKit |
