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Molecule
Traumatic Acid
CAS: 6402-36-4 · C12H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6402-36-4
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
6402-36-4
SMILES
O=C(O)/C=C/CCCCCCCCC(=O)O
InChI Key
MAZWDMBCPDUFDJ-VQHVLOKHSA-N
InChI
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
Names and Synonyms
- Traumatic Acid Common Name
- 2-Dodecenedioic acid, (2E)- Synonym
- 2-Dodecenedioic acid, (E)- Synonym
- Traumatic acid Synonym
- 2-Dodecenedioic acid, trans- Synonym
- (2E)-2-Dodecenedioic acid Synonym
- trans-2-Dodecenedioic acid Synonym
- (E)-2-Dodecenedioic acid Synonym
- trans-Traumatic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999995 g/mol | RDKit | |
| 228.288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Traumatic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N | CAS Common Chemistry |
| Melting Point | 165.5 °C | CAS Common Chemistry |
| Name | Traumatic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.832600000000001 | RDKit |
| 2.8326 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 61.347600000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 228.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
