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| CAS No.: | 94-86-0 |
|---|---|
| Name: | PROPENYL GUAETHOL |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | 2-Ethoxy-5-propenylphenol;5-Propenylguaethol;6-Ethoxy-m-anol;Hydroxy methylanethol;Isosafroeugenol;NSC 5194;Propenylguaethol;Phenol, 2-ethoxy-5-propenyl- (7CI,8CI);m-Anol,6-ethoxy- (6CI);1-Ethoxy-2-hydroxy-4-propenylbenzene; |
| EINECS: | 202-370-0 |
| Density: | 1.052 g/cm3 |
| Melting Point: | 86-88 °C(lit.) |
| Boiling Point: | 312.8 °C at 760 mmHg |
| Flash Point: | 165.2 °C |
| Solubility: | Insoluble in water |
| Appearance: | White or colourless crystalline powder; vanilla-like aroma |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 29.46000 |
| LogP: | 2.82400 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
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.
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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. |