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Traumatic Acid
CAS: 6402-36-4 | C12H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6402-36-4
Molecular Formula:
C12H20O4
Molecular Mass:
228.29 g/mol
Names and Synonyms:
Traumatic Acid
2-Dodecenedioic acid, (2E)-
2-Dodecenedioic acid, (E)-
Traumatic acid
2-Dodecenedioic acid, trans-
(2E)-2-Dodecenedioic acid
trans-2-Dodecenedioic acid
(E)-2-Dodecenedioic acid
trans-Traumatic acid
Identifiers:
SMILES:
O=C(O)/C=C/CCCCCCCCC(=O)O
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+
Key Properties
Melting Point
165.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999995 g/mol | RDKit | |
| 228.13615912 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 |
| Molar Refractivity | 61.347600000000035 | RDKit |
