Traumatic acid - CAS 6402-36-4
Catalog: |
BB054036 |
Product Name: |
Traumatic acid |
CAS: |
6402-36-4 |
Synonyms: |
(E)-2-Dodecenedioic Acid; trans-2-Dodecenedioic Acid; trans-Traumatic Acid; 2E-dodecenedioic acid; (2E)-Dodecenedioic acid; NSC 8125; trans-2-dodecenedioate |
Related CAS: | 124-00-5 (rac-isomer) |
IUPAC Name: | (E)-dodec-2-enedioic acid |
Molecular Weight: | 228.28 |
Molecular Formula: | C12H20O4 |
Canonical SMILES: | C(CCCCC(=O)O)CCCC=CC(=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+ |
InChI Key: | MAZWDMBCPDUFDJ-VQHVLOKHSA-N |
Boiling Point: | 376.4±15.0°C at 760 mmHg |
Melting Point: | 165-167°C |
Purity: | 95% |
Density: | 1.089 g/cm3 |
Solubility: | Soluble in Chloroform (Very Slightly, Heated), DMSO (Slightly) |
Appearance: | White to Beige Crystalline Powder |
Storage: | Store at 2-8°C |
LogP: | 2.686 (est) |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 228.13615911 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.13615911 |
Rotatable Bond Count: | 10 |
Topological Polar Surface Area: | 74.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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