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Basic Information
CAS No.: 3425-61-4
Name: tert-Amyl hydroperoxide
Article Data: 29
Molecular Structure:
Molecular Structure of 3425-61-4 (tert-Amyl hydroperoxide)
Formula: C5H12 O2
Molecular Weight: 104.149
Synonyms: tert-Pentylhydroperoxide (6CI,7CI,8CI); 1,1-Dimethylpropyl hydroperoxide; 2-Ethyl-2-propylhydroperoxide; Trigonox TAHP; t-Amyl hydroperoxide; tert-Amyl hydrogenperoxide; tert-Amyl hydroperoxide
EINECS: 222-321-7
Density: 0.905 g/cm3
Melting Point: -70°C
Boiling Point: 144.6ºC
Flash Point: 41.2 ºC
Solubility: 63.25g/L at 20℃
Risk Codes: 7-11-52/53-68
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also PEROXIDES, ORGANIC.
PSA: 29.46000
LogP: 1.66460
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Chemistry

Molecular Structure of tert-Pentyl hydroperoxide (CAS NO.3425-61-4):

EINECS: 222-321-7
IUPAC Name: 2-Hydroperoxy-2-methylbutane 
Molecular Formula: C5H12O2
Molecular Weight: 104.147580 g/mol
SMILES: O(O)C(C)(C)CC
InChI: InChI=1/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3
InChIKey: XRXANEMIFVRKLN-UHFFFAOYAK 
H bond acceptors: 2
H bond donors: 1
Index of Refraction: 1.409
Molar Refractivity: 28.45 cm3
Molar Volume: 114.9 cm3
Surface Tension: 27.1 dyne/cm
Density: 0.905 g/cm3
Flash Point: 41.2 °C
Enthalpy of Vaporization: 44.46 kJ/mol
Boiling Point: 144.6 °C at 760 mmHg
Vapour Pressure: 2.01 mmHg at 25 °C
Water Solubility: 6832 mg/L at 25 °C
BRN of tert-Pentyl hydroperoxide (CAS NO.3425-61-4): 1731878

Toxicity Data With Reference

1.    

orl-rat LD50:863 mg/kg

     85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,21.
2.    

ipr-rat LD50:225 mg/kg

     GTPZAB    Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 22 (7)(1978),51.
3.    

orl-mus LD50:450 mg/kg

     85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,21.
4.    

ipr-mus LD50:275 mg/kg

     85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,21.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also PEROXIDES, ORGANIC.

Specification

  tert-Pentyl hydroperoxide with CAS registry number of 3425-61-4 is also called for tert-Amylhydroperoxide ; 1,1-Dimethylpropyl hydroperoxide ; 4-01-00-01671 (Beilstein Handbook Reference) ; Trigonox TAHP ; t-Amyl hydroperoxide ; tert-Amyl hydroperoxide ; Hydroperoxide, 1,1-dimethylpropyl .