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Molecule
Dodecanedioic Acid
CAS: 693-23-2 · C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 693-23-2
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
693-23-2
SMILES
O=C(O)CCCCCCCCCCC(=O)O
InChI Key
TVIDDXQYHWJXFK-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
Names and Synonyms
- Dodecanedioic Acid Common Name
- Dodecanedioic acid Synonym
- 1,10-Decanedicarboxylic acid Synonym
- 1,12-Dodecanedioic acid Synonym
- Decamethylenedicarboxylic acid Synonym
- 1,10-Dicarboxydecane Synonym
- n-Dodecanedioic acid Synonym
- SL-AH Synonym
- Corfree M 2 Synonym
- n-Dodecane-α,ω-dioic acid Synonym
- NSC 400242 Synonym
- LCA 141 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(O)CCCCCCCCCCC(=O)O | CAS Common Chemistry |
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.304 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecanedioic_acid | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Dodecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.0566000000000013 | RDKit |
| 3.0566 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 61.441600000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 g/mol | RDKit |
| Boiling Point | 205-210 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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Quick conversion
MW = 230.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
