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Molecule
Undecylic Acid
CAS: 112-37-8 · C11H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-37-8
- Molecular Formula
- C11H22O2
- Molecular Mass
- 186.30 g/mol
Identifiers
CAS Registry Number
112-37-8
SMILES
CCCCCCCCCCC(=O)O
InChI Key
ZDPHROOEEOARMN-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Names and Synonyms
- Undecylic Acid Common Name
- Undecanoic acid Synonym
- 1-Decanecarboxylic acid Synonym
- Hendecanoic acid Synonym
- n-Undecoic acid Synonym
- Undecylic acid Synonym
- n-Undecylic acid Synonym
- n-Undecanoic acid Synonym
- NSC 7885 Synonym
- 1n-Undecoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.295 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9619 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Undecylic_acid | CAS Common Chemistry |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.6 °C | CAS Common Chemistry |
| Name | Undecanoic acid | CAS Common Chemistry |
| Undecylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.6018000000000017 | RDKit |
| 3.6018 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 54.862800000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 186.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.30 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2.
