3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

Base Information

• Chemical Name: 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
• CAS No.: 34114-98-2
• Molecular Formula: C20H30 O7
• Molecular Weight: 370.49
• Hs Code.: 2932990090
• European Community (EC) Number: 621-636-0
• DSSTox Substance ID: DTXSID70955659
• Mol file: 34114-98-2.mol

Synonyms:3,4,15-trihydroxy-8-(3-methylbutyryloxy)-1,2,3-epoxytrichothec--9-ene;scirpentriol;T-2 triol

Chemical Property of 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

Chemical Property:

• Vapor Pressure: 2.59E-13mmHg at 25°C
• Refractive Index: 1.4800 (estimate)
• Boiling Point: 527.1°Cat760mmHg
• PKA: 13.60±0.70(Predicted)
• Flash Point: 182.1°C
• PSA: 108.75000
• Density: 1.32g/cm³
• LogP: 0.55110
• Storage Temp.: −20°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 382.19915329
• Heavy Atom Count: 27
• Complexity: 675

Purity/Quality:

99% ^*data from raw suppliers

T-2 Toxin Triol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+,Xn,F
• Statements: 26/27/28-36/37/38-36-20/21/22-11
• Safety Statements: 22-26-36/37/39-45-36/37-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO
• Isomeric SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO
• Uses: A type A mycotoxin produced by Fusarium, itself a metabolite of T-2 Toxin. T-2 Toxin Triol is a type-A trichothecene mycotoxin produced by Fusarium, itself a metabolite of T-2 Toxin (T002980).