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2-Hexyl-1-Decanol
CAS: 2425-77-6 | C16H34O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2425-77-6
Molecular Formula:
C16H34O
Molecular Mass:
242.45 g/mol
Names and Synonyms:
2-Hexyl-1-Decanol
1-Decanol, 2-hexyl-
2-Hexyl-1-decanol
2-Hexyldecanol
2-Hexyldecyl alcohol
NJCOL 160BR
Rilanit G 16
Exxal 16
Jarcol I 16
NJCOL 160BRA
Isofol 16
Guerbitol 16
Guerbet hexadecanol
NSC 2399
Guerbet C16
NJCOL 160B
Risonol 16SP
Hexyldecanol
Hexyldecyl alcohol
2-Octyl-1-octanol
Identifiers:
SMILES:
CCCCCCCCC(CO)CCCCCC
InChI:
InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3
Key Properties
Boiling Point
170-180 °C @ Press: 24 Torr
CAS Common Chemistry
Melting Point
16 °C
CAS Common Chemistry
Density
0.84 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 | 242.45 g/mol | CAS Common Chemistry |
| 242.44699999999992 g/mol | RDKit | |
| 242.26096570800001 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.838 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 170-180 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(CCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XULHFMYCBKQGEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 2-Hexyl-1-decanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.315900000000005 | RDKit |
| Molar Refractivity | 77.32780000000007 | RDKit |
