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(±)-2-Undecanol
CAS: 1653-30-1 | C11H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1653-30-1
Molecular Formula:
C11H24O
Molecular Mass:
172.31 g/mol
Names and Synonyms:
(±)-2-Undecanol
2-Undecanol
2-Hendecanol
Methyl nonyl carbinol
sec-Undecyl alcohol
2-Hydroxyundecane
α-Methyldecanol
(±)-2-Undecanol
sec-Undecanol
Identifiers:
SMILES:
CCCCCCCCCC(C)O
InChI:
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
Key Properties
Boiling Point
228-233 °C
CAS Common Chemistry
Melting Point
48 °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 |
| 172.312 g/mol | RDKit | |
| 172.182715388 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.827 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 228-233 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMUJIPOFTAHSOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | (±)-2-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 | 3.5079000000000025 | RDKit |
| Molar Refractivity | 54.29080000000004 | RDKit |
