CAS No.76608-88-3,Triapenthenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76608-88-3
Name:	Triapenthenol
Article Data:	9

Formula:	C₁₅H₂₅N₃O
Molecular Weight:	263.383
Synonyms:	1H-1,2,4-Triazole-1-ethanol,b-(cyclohexylmethylene)-a-(1,1-dimethylethyl)-, (E)-;(E)-1-Cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol;Baronet;NTN 811;RSW 0411;Triapenthenol;Triazethan;Triazethanol;UK 140;
EINECS:	278-498-6
Density:	1.1 g/cm³
Melting Point:	132-134 °C
Boiling Point:	420.2 °C at 760 mmHg
Flash Point:	207.9 °C
PSA:	50.94000
LogP:	3.10630

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Specification

The CAS register number of Triapenthenol is 76608-88-3. It also can be called as 1H-1,2,4-Triazol-1-ethanol, beta-(cyclohexylmethylene)-alpha-(1,1-dimethylethyl)-, (betaE)- and the systematic name about this chemical is (E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol.

Physical properties about Triapenthenol are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 332.93; (6)ACD/BCF (pH 7.4): 333.58; (7)ACD/KOC (pH 5.5): 2222.56; (8)ACD/KOC (pH 7.4): 2226.96; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.94Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 77.47 cm³; (15)Molar Volume: 237.3 cm³; (16)Surface Tension: 39.6 dyne/cm; (17)Density: 1.1 g/cm³; (18)Flash Point: 207.9 °C; (19)Enthalpy of Vaporization: 71.06 kJ/mol; (20)Boiling Point: 420.2 °C at 760 mmHg; (21)Vapour Pressure: 8.19E-08 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: OC(C(=C/C1CCCCC1)\n2ncnc2)C(C)(C)C
2.InChI: InChI=1/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+
3.InChIKey: CNFMJLVJDNGPHR-UKTHLTGXBK
4.Std. InChI: InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
chicken	LD50	oral	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	National Technical Information Service. Vol. OTS0543292,