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| CAS No.: | 100-73-2 |
|---|---|
| Name: | 2-Formyl-3,4-dihydro-2H-pyran |
| Article Data: | 26 |
| Molecular Structure: | |
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|
|
| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 2-Formyl-3,4-dihydro-2H-pyran;2-Propenal, dimer;3,4-Dihydro-2-formyl-2H-pyran;3,4-Dihydro-2H-pyran-2-aldehyde;3,4-Dihydro-2H-pyran-2-carbaldehyde;3,4-Dihydro-2H-pyran-2-carboxaldehyde;5-Hexenal, 2,6-epoxy-;Acrolein dimer;NSC 95413; |
| EINECS: | 202-884-5 |
| Density: | 1.151 g/cm3 |
| Melting Point: | -99.9°C |
| Boiling Point: | 185.1 °C at 760 mmHg |
| Flash Point: | 73.4 °C |
| Appearance: | colorless or yellow liquid with a pungent disagreeable odor |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20/21/22-36/37/38-41 |
| Safety: | 16-26-33-36/37/39-45 |
| Transport Information: | UN 2607 |
| PSA: | 26.30000 |
| LogP: | 0.87800 |
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Specification
The IUPAC name of Acrolein dimer is 3,4-dihydro-2H-pyran-2-carbaldehyde. With the CAS registry number 100-73-2 and EINECS 202-884-5, it is also named as 5-Hexenal, 2,6-epoxy-. The classification codes are Skin / Eye Irritant; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is colorless or yellow liquid with a pungent disagreeable odor. When heated to decomposition it emits acrid smoke and fumes. So the storage environment should be well-ventilated, low-temperature and dry. Keep Acrolein dimer separate from oxidant.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.24; (8)ACD/KOC (pH 7.4): 19.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 30.87 cm3; (15)Molar Volume: 97.3 cm3; (16)Surface Tension: 44.2 dyne/cm; (17)Enthalpy of Vaporization: 42.14 kJ/mol; (18)Vapour Pressure: 0.708 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 112.05243; (22)MonoIsotopic Mass: 112.05243; (23)Topological Polar Surface Area: 26.3; (24)Heavy Atom Count: 8; (25)Complexity: 107.
Preparation of Acrolein dimer: It can be obtained by propenal. This reaction needs reagents acetaldehyde, hydroquinone and sodium tripolyphosphate by irradiation. The reaction time is 5 min. The yield is 91%.
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Uses of Acrolein dimer: It is not only used as fabric finishing auxiliaries, paper treatments, rubber chemicals and plasticizers, but also used in the production of resin and medicine. Besides, it can react with butylamine to get butyl-(3,4-dihydro-2H-pyran-2-ylmethylene)-amine. The yield is 86%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When using it, people should take precautionary measures against static discharges. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=CC1O\C=C/CC1
2. InChI:InChI=1/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2
3. InChIKey:NPWYTMFWRRIFLK-UHFFFAOYAB
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 3225ppm/4H (3225ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Toxicologist. Vol. 13, Pg. 228, 1993. |
| rat | LD50 | oral | 4920mg/kg (4920mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |