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Molecule
Undecanedioic Acid
CAS: 1852-04-6 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1852-04-6
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
1852-04-6
SMILES
O=C(O)CCCCCCCCCC(=O)O
InChI Key
LWBHHRRTOZQPDM-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
Names and Synonyms
- Undecanedioic Acid Common Name
- Undecanedioic acid Synonym
- 1,9-Nonanedicarboxylic acid Synonym
- Hendecanedioic acid Synonym
- NSC 400241 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LWBHHRRTOZQPDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Undecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.6665 | RDKit |
| 2.78 | chempirical lib | |
| Molar Refractivity | 56.82460000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
| Boiling Point | 170-174 °C @ 0.25-0.27 Torr | CAS Common Chemistry |
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 = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
