PROPENYL GUAETHOL

Reported in EPA TSCA Inventory.

The Isosafroeugenol, with the CAS registry number 94-86-0, is also known as 1-Ethoxy-2-hydroxy-4-propenylbenzene. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; O-P. Its EINECS registry number is 202-370-0. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.22766. Its IUPAC name is called 2-ethoxy-5-[(E)-prop-1-enyl]phenol. What's more, this chemical is mainly used for the preparation of vanillin substitutes and chocolate flavor.

Physical properties of Isosafroeugenol: (1)ACD/LogP: 2.90; (2)ACD/LogD (pH 5.5): 2.9; (3)ACD/LogD (pH 7.4): 2.9; (4)ACD/BCF (pH 5.5): 94.61; (5)ACD/BCF (pH 7.4): 94.39; (6)ACD/KOC (pH 5.5): 903.61; (7)ACD/KOC (pH 7.4): 901.5; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.567; (12)Molar Refractivity: 55.33 cm³; (13)Molar Volume: 169.3 cm³; (14)Surface Tension: 38.4 dyne/cm; (15)Density: 1.052 g/cm³; (16)Flash Point: 165.2 °C; (17)Enthalpy of Vaporization: 57.59 kJ/mol; (18)Boiling Point: 312.8 °C at 760 mmHg; (19)Vapour Pressure: 0.000281 mmHg at 25°C.

Preparation of Isosafroeugenol: this chemical can be prepared by 1-ethoxy-2-methoxy-4-propylene benzene and ethanol. The reaction temperature is 150-190 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC)O
(2)Isomeric SMILES: CCOC1=C(C=C(C=C1)/C=C/C)O
(3)InChI: InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
(4)InChIKey: RADIRXJQODWKGQ-HWKANZROSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	2400mg/kg (2400mg/kg)		Quarterly Bulletin--Association of Food and Drug Officials of the United States. Vol. 15, Pg. 82, 1951.