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CAS No.: | 869-29-4 |
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Name: | ALLYLIDENE DIACETATE |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C7H10O4 |
Molecular Weight: | 158.154 |
Synonyms: | 2-Propene-1,1-diol,diacetate (6CI,7CI,8CI,9CI);2-Propenal, monohydrate, diacetate;3,3-Diacetoxy-1-propene;3,3-Diacetoxypropene;Acrolein diacetate;Allylideneacetate;Allylidene diacetate;DAP (pesticide);NSC 45020;NSC 7632;SD345;SD 345 (ester); |
EINECS: | 212-789-0 |
Density: | 1.079 g/cm3 |
Melting Point: | -37.6°C |
Boiling Point: | 180 °C at 760 mmHg |
Flash Point: | 78.3 °C |
Hazard Symbols: | R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; R34:Causes burns.; |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 52.60000 |
LogP: | 0.62470 |
The Acrolein diacetate with CAS registry number of 869-29-4 is also called 2-Propene-1,1-diol,1,1-diacetate. The IUPAC name is prop-1-ene-3,3-diyl diacetate. Its EINECS registry number is 212-789-0. In addition, the formula is C7H10O4 and the molecular weight is 158.1519. It belongs to the class of Monomer.
Physical properties about this chemical are: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.65; (6)ACD/BCF (pH 7.4): 1.65; (7)ACD/KOC (pH 5.5): 49.81; (8)ACD/KOC (pH 7.4): 49.81; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 37.71 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 14.95 ×10-24cm3; (17)Surface Tension: 31.2 dyne/cm; (18)Density: 1.079 g/cm3; (19)Flash Point: 78.3 °C; (20)Enthalpy of Vaporization: 41.63 kJ/mol; (21)Boiling Point: 180 °C at 760 mmHg; (22)Vapour Pressure: 0.915 mmHg at 25°C.
Preparation Acrolein diacetate: it can be prepared by acetic acid anhydride and propenal. This reaction will need reagent zinc tetrafluoroborate and solvent H2O. The reaction time is 1.5 hours at temperature of 5-10 °C. The yield is about 71%.
Uses of Acrolein diacetate: it can react with trichloromethanebe to get O-Acetyl-4,4,4-trichlor-buten-(1)-ol-(3). This reaction will need reagents TEBA and aq. NaOH and solvent CH2Cl2. The reaction time is one hour at ambient temperature. The yield is about 57%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(OC(=O)C)/C=C)C
(2)InChI: InChI=1/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3
(3)InChIKey: TXECTBGVEUDNSL-UHFFFAOYAR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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guinea pig | LDLo | skin | 500mg/kg (500mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961. | |
mouse | LCLo | inhalation | 853ppm/15M (853ppm) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961. | |
mouse | LD50 | oral | 37500ug/kg (37.5mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961. | |
rabbit | LD50 | skin | 71uL/kg (0.071mL/kg) | National Technical Information Service. Vol. OTS0535011, | |
rat | LCLo | inhalation | 8ppm/4H (8ppm) | Union Carbide Data Sheet. Vol. 12/27/1971, | |
rat | LD50 | oral | 35mg/kg (35mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961. |