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34114-98-2

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Basic Information
CAS No.: 34114-98-2
Name: T-2 TRIOL
Molecular Structure:
Molecular Structure of 34114-98-2 (T-2 TRIOL)
Formula: C20H30 O7
Molecular Weight: 370.49
Synonyms: Trichothec-9-ene-3a,4b,8a,15-tetrol, 12,13-epoxy-, 8-isovalerate (8CI); Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane],trichothec-9-ene-3,4,8,15-tetrol deriv.; Deacetyl HT 2 toxin; T 2 triol; ToxinT 2 triol; Toxin T 3
Density: 1.32g/cm3
Boiling Point: 527.1°Cat760mmHg
Flash Point: 182.1°C
Hazard Symbols:
Risk Codes: 26/27/28-36/37/38
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.
PSA: 108.75000
LogP: 0.55110
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Chemistry

Following is the structure of Deacetyl-HT-2 toxin (CAS NO.34114-98-2):
               
Empirical Formula: C20H30O7
Molecular Weight: 382.448 g/mol
Surface Tension: 57.1 dyne/cm
Density: 1.32 g/cm3
Flash Point: 182.1 °C
Storage tempreture: 20 °C
Enthalpy of Vaporization: 92.23 kJ/mol
Boiling Point: 527.1 °C at 760 mmHg
Vapour Pressure: 2.59E-13 mmHg at 25°C
Index of Refraction of Deacetyl-HT-2 toxin (CAS NO.34114-98-2): 1.581
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
InChI: InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20?/m0/s1
InChIKey: DDAUKBBLCGQHIP-VFVREVADSA-N

Toxicity Data With Reference

1.    

ipr-mus LD50:108 mg/kg

     AEMIDF    Applied and Environmental Microbiology. 46 (1983),120.
2.    

orl-ckn LD50:30,180 µg/kg

     AEMIDF    Applied and Environmental Microbiology. 35 (1978),636.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition, Deacetyl-HT-2 toxin (CAS NO.34114-98-2) emits acrid smoke and fumes.
Hazard Codes: VeryT+
Risk Statements: 26/27/28-36/37/38
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-26-36/37/39-45
 S22:Do not breathe dust. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 3
RTECS: YD0105000

Specification

 Deacetyl-HT-2 toxin , its cas register number is 34114-98-2. It also can be called  12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 8-isovalerate ; 3-alpha,4-beta,15-Trihydroxy-8-alpha-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene ; T-2 triol ; Toxin T-2 triol ; and Trichothec-9-ene, 12,13-epoxy-3-alpha,4-beta,8-alpha,15-tetrahydroxy-, 8-isovalerate . Its classification code is Natural Product.