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Molecule
Undecanol
CAS: 112-42-5 · C11H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-42-5
- Molecular Formula
- C11H24O
- Molecular Mass
- 172.31 g/mol
Identifiers
CAS Registry Number
112-42-5
SMILES
CCCCCCCCCCCO
InChI Key
KJIOQYGWTQBHNH-UHFFFAOYSA-N
InChI
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Names and Synonyms
- Undecanol Common Name
- 1-Undecanol Synonym
- Undecyl alcohol Synonym
- Hendecanoic alcohol Synonym
- 1-Hendecanol Synonym
- Hendecyl alcohol Synonym
- n-Undecyl alcohol Synonym
- n-Undecan-1-ol Synonym
- Tip-Nip Synonym
- Undecanol Synonym
- Neodol 1 Synonym
- 1-Undecyl alcohol Synonym
- 1-Hydroxyundecane Synonym
- Alchem 11 Synonym
- NSC 403667 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.31 g/mol | CAS Common Chemistry |
| 172.31199999999998 g/mol | RDKit | |
| 172.312 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8298 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Undecanol | 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 |
| 3.5095 | RDKit | |
| Molar Refractivity | 54.31280000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.182715388 g/mol | RDKit |
| Boiling Point | 243 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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
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Quick conversion
MW = 172.31 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H24O.
