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Molecule
Tetradecanedioic Acid
CAS: 821-38-5 · C14H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 821-38-5
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
821-38-5
SMILES
O=C(O)CCCCCCCCCCCCC(=O)O
InChI Key
HQHCYKULIHKCEB-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
Names and Synonyms
- Tetradecanedioic Acid Synonym
- Tetradecanedioic acid Synonym
- 1,12-Dodecanedicarboxylic acid Synonym
- 1,14-Tetradecanedioic acid Synonym
- DCA 14 Synonym
- NSC 9504 Synonym
- 1,12-Dicarboxydodecane Synonym
- Emerox 114 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.358 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HQHCYKULIHKCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Tetradecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.836800000000003 | RDKit |
| 3.8368 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 70.67560000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 258.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
