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Molecule
3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol
CAS: 7541-49-3 · C20H40O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7541-49-3
- Molecular Formula
- C20H40O
- Molecular Mass
- 296.54 g/mol
Identifiers
CAS Registry Number
7541-49-3
SMILES
CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
InChI Key
BOTWFXYSPFMFNR-UHFFFAOYSA-N
InChI
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3
Names and Synonyms
- 3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol Systematic Name
- 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl- Synonym
- 3,7,11,15-Tetramethyl-2-hexadecen-1-ol Synonym
- 3,7,11,15-Tetramethyl-2-hexadecene-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.54 g/mol | CAS Common Chemistry |
| 296.539 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.856 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOTWFXYSPFMFNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,7,11,15-Tetramethyl-2-hexadecen-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 6.364100000000007 | RDKit |
| 6.3641 | RDKit | |
| Molar Refractivity | 95.56180000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 296.3079159 g/mol | RDKit |
| Boiling Point | 202-204 °C @ 10 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
160
140
120
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40
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 = 296.54 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H40O.
