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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
Identifiers
CAS Registry Number
2425-77-6
SMILES
CCCCCCCCC(CO)CCCCCC
InChI Key
XULHFMYCBKQGEE-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Hexyl-1-Decanol Synonym
- 1-Decanol, 2-hexyl- Synonym
- 2-Hexyl-1-decanol Synonym
- 2-Hexyldecanol Synonym
- 2-Hexyldecyl alcohol Synonym
- NJCOL 160BR Synonym
- Rilanit G 16 Synonym
- Exxal 16 Synonym
- Jarcol I 16 Synonym
- NJCOL 160BRA Synonym
- Isofol 16 Synonym
- Guerbitol 16 Synonym
- Guerbet hexadecanol Synonym
- NSC 2399 Synonym
- Guerbet C16 Synonym
- NJCOL 160B Synonym
- Risonol 16SP Synonym
- Hexyldecanol Synonym
- Hexyldecyl alcohol Synonym
- 2-Octyl-1-octanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.45 g/mol | CAS Common Chemistry |
| 242.44699999999992 g/mol | RDKit | |
| 242.447 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.838 g/cm3 @ 20 °C | 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 |
| 5.3159 | RDKit | |
| Molar Refractivity | 77.32780000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 242.26096570800001 g/mol | RDKit |
| Boiling Point | 170-180 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
Related
Related molecules
Other compounds with formula C16H34O.
