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| CAS No.: | 104-65-4 |
|---|---|
| Name: | CINNAMYL FORMATE |
| Molecular Structure: | |
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| Formula: | C10H10O2 |
| Molecular Weight: | 162.188 |
| Synonyms: | 2-Propen-1-ol,3-phenyl-, formate (9CI);Cinnamyl alcohol, formate (6CI,7CI,8CI);3-Phenyl-2-propen-1-ol formate;3-Phenyl-2-propen-1-yl formate;Cinnamyl methanoate;NSC 21737;g-Phenylallyl formate; |
| EINECS: | 203-223-3 |
| Density: | 1.076 g/cm3 |
| Boiling Point: | 252 °C at 760 mmHg |
| Flash Point: | 127.7 °C |
| Solubility: | 725.1mg/L at 25℃ |
| PSA: | 26.30000 |
| LogP: | 2.50870 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The CAS registry number of Cinnamyl formate is 104-65-4. Its EINECS registry number is 203-223-3. The systematic name is 3-phenylprop-2-en-1-yl formate. In addition, the molecular formula is C10H10O2 and the molecular weight is 162.19. What's more, it belongs to the product categories of Alphabetical Listings; C-D; Flavors and Fragrances. It should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.15; (2)ACD/LogD (pH 5.5): 2.15; (3)ACD/LogD (pH 7.4): 2.15; (4)ACD/BCF (pH 5.5): 25.25; (5)ACD/BCF (pH 7.4): 25.25; (6)ACD/KOC (pH 5.5): 351.02; (7)ACD/KOC (pH 7.4): 351.02; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 48.7 cm3; (13)Molar Volume: 150.5 cm3; (14)Polarizability: 19.3×10-24 cm3; (15)Surface Tension: 39.9 dyne/cm; (16)Density: 1.076 g/cm3; (17)Flash Point: 127.7 °C; (18)Enthalpy of Vaporization: 48.93 kJ/mol; (19)Boiling Point: 252 °C at 760 mmHg; (20)Vapour Pressure: 0.0198 mmHg at 25°C.
Preparation of Cinnamyl formate: it can be prepared by cinnamic alcohol and methanoic acid through esterification reaction. In addition, it can be prepared by formic acid ethyl ester and 3-phenyl-prop-2-en-1-ol. This reaction is a kind of formylation reaction. This reaction will need reagent cerium(IV) triflate. The reaction time is 4 hours at reaction temperature of 20 °C. The yield is about 60%.
Uses of Cinnamyl formate: it is used as a food flavour. And it can be used to get 3-phenyl-prop-2-en-1-ol. This reaction will need reagent HCl and solvent acetone. The reaction time is 15 minutes at reaction temperature of 20 °C. The yield is about 100%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=COCC=Cc1ccccc1
(2)InChI: InChI=1/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2
(3)InChIKey: LBHJXKYRYCUGPD-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 2900mg/kg (2900mg/kg) | Food and Cosmetics Toxicology. Vol. 14, Pg. 719, 1976. |