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6-Undecanol
CAS: 23708-56-7 | C11H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23708-56-7
Molecular Formula:
C11H24O
Molecular Mass:
172.31 g/mol
Names and Synonyms:
6-Undecanol
6-Undecanol
NSC 158434
6-Hydroxyundecane
1-Pentylhexanol
Identifiers:
SMILES:
CCCCCC(O)CCCCC
InChI:
InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3
Key Properties
Boiling Point
228 °C
CAS Common Chemistry
Melting Point
25 °C
CAS Common Chemistry
Density
0.83 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 | 172.31 g/mol | CAS Common Chemistry |
| 172.31199999999995 g/mol | RDKit | |
| 172.182715388 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8272 g/cm3 @ Temp: 21.8 °C | CAS Common Chemistry | |
| Boiling Point | 228 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBIXBBGRHOUVBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 6-Undecanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.507900000000003 | RDKit |
| Molar Refractivity | 54.29080000000004 | RDKit |
