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Molecule
10-Undecynoic Acid
CAS: 2777-65-3 · C11H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2777-65-3
- Molecular Formula
- C11H18O2
- Molecular Mass
- 182.26 g/mol
Identifiers
CAS Registry Number
2777-65-3
SMILES
C#CCCCCCCCCC(=O)O
InChI Key
OAOUTNMJEFWJPO-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)
Names and Synonyms
- 10-Undecynoic Acid Systematic Name
- 10-Undecynoic acid Synonym
- 10-Hendecynoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.26 g/mol | CAS Common Chemistry |
| 182.263 g/mol | RDKit | |
| Boiling Point | 129-131 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OAOUTNMJEFWJPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 10-Undecynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.825000000000001 | RDKit |
| 2.825 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 53.40480000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 182.130679816 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 = 182.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O2.
