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| CAS No.: | 93-29-8 |
|---|---|
| Name: | 1-ACETOXY-2-METHOXY-4-(1-PROPENYL)BENZENE |
| Molecular Structure: | |
|
|
|
| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | Isoeugenol,acetate (6CI);Phenol, 2-methoxy-4-(1-propenyl)-, acetate (9CI);Phenol,2-methoxy-4-propenyl-, acetate (7CI,8CI);2-Methoxy-4-propenylphenyl acetate;4-Acetoxy-3-methoxy-1-propenylbenzene;Acetylisoeugenol;NSC 46121;O-Acetylisoeugenol; |
| EINECS: | 202-236-1 |
| Density: | 1.073 g/cm3 |
| Melting Point: | 79-81 °C(lit.) |
| Boiling Point: | 283 °C at 760 mmHg |
| Flash Point: | 113.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 35.53000 |
| LogP: | 2.65360 |
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Chemistry
Molecular Formula: C12H14O3
Molar mass: 206.2378 g/mol
EINECS: 202-236-1
Density: 1.073 g/cm3
Flash Point: 113.9 °C
Index of Refraction: 1.539
Boiling Point: 283 °C at 760 mmHg
Vapour Pressure: 0.00324 mmHg at 25°C
Melting point: 79-81 °C(lit.)
Solubility: Soluble in ethanol, ether and chloroform, a few dissolve in glycerin and water
Product categories of Isoeugenyl acetate (93-29-8): Alphabetical Listings;Flavors and Fragrances
Structure of Isoeugenyl acetate (93-29-8):
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XLogP3-AA: 2.4
H-Bond Donor: 0
H-Bond Acceptor: 3
Systematic Name: [2-Methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
SMILES: O=C(Oc1ccc(cc1OC)/C=C/C)C
InChI: InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
InChIKey: IUSBVFZKQJGVEP-SNAWJCMRBS
Std. InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
Std. InChIKey: IUSBVFZKQJGVEP-SNAWJCMRSA-N
Uses
Isoeugenyl acetate (93-29-8) can be used of use of scent for soap flavor. Commonly it is used in the preparation of floral flavor and fragrance as sweet herbs agent.It is also often used for the fixed-scent fragrance in department of flavor of carnation and French-style fixed-scent fragrance , vanillin, and the proposed agent, and as approximation with the clove fragrance.
Production
Take Iso-Euegnol with Acetic anhydride in the reaction with air condenser for boiling 3h, and then steamed out the Acetic acid and residual Acetic anhydride , and then has the re-crystallization with ethanol to derive Isoeugenyl acetate (93-29-8).
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 819, 1975. | |
| rat | LD50 | oral | 3450mg/kg (3450mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 819, 1975. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: Xi.gif){kind=small}
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Specification
Isoeugenyl acetate (93-29-8) also can be called Isoeugenol acetate ; Phenol, 2-methoxy-4-[(1E)-1-propen-1-yl]-, acetate ; 2-Methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate ; 2-Methoxy-4-[(1E)-1-propenyl]phenyl acetate and Phenol, 2-methoxy-4-(1-propenyl)-, acetate, (E)- .