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Undecanol
CAS: 112-42-5 | C11H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-42-5
Molecular Formula:
C11H24O
Molecular Mass:
172.31 g/mol
Names and Synonyms:
Undecanol
1-Undecanol
Undecyl alcohol
Hendecanoic alcohol
1-Hendecanol
Hendecyl alcohol
n-Undecyl alcohol
n-Undecan-1-ol
Tip-Nip
Undecanol
Neodol 1
1-Undecyl alcohol
1-Hydroxyundecane
Alchem 11
NSC 403667
Identifiers:
SMILES:
CCCCCCCCCCCO
InChI:
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Key Properties
Boiling Point
243 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
19 °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 |
| 172.31199999999998 g/mol | RDKit | |
| 172.182715388 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8298 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Undecanol | CAS Common Chemistry |
| Boiling Point | 243 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJIOQYGWTQBHNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 1-Undecanol | CAS Common Chemistry |
| Undecanol | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.5095000000000023 | RDKit |
| Molar Refractivity | 54.31280000000004 | RDKit |
