Basic information
- Name:
2-Propen-1-ol,2-methyl-, 1-acetate
- Superlist Name:
- Methallyl acetate
- CAS No.:
820-71-3
- Molecular Structure:
- Formula:
- C6H10O2
- Molecular Weight:
- 114.14
- Synonyms:
- 2-Propen-1-ol,2-methyl-, acetate (6CI,7CI,8CI,9CI);1-Acetoxy-2-methyl-2-propene;2-Methyl-2-propen-1-ol acetate;2-Methylallyl acetate;3-Acetoxy-2-methylprop-1-ene;Acetic acid 2-methyl-2-propenyl ester;Methallylacetate;b-Methallyl acetate;
- EINECS:
- 212-471-1
- Density:
- 0.906 g/cm3
- Boiling Point:
- 122 °C at 760 mmHg
- Flash Point:
- 46.9 °C
- Appearance:
- liquid
- Risk Codes:
- 10-36/37/38
- Safety Description:
- 16-26-36 Details
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Specification
The Methallyl acetate with the CAS number 820-71-3 is also called 2-Propen-1-ol,2-methyl-, 1-acetate. The IUPAC name is 2-methylprop-2-enyl acetate. Its molecular formula is C6H10O2. The EINECS registry number is 212-471-1. The product category is Monomer.
The properties of the Methallyl acetate are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.81; (6)ACD/BCF (pH 7.4): 8.81; (7)ACD/KOC (pH 5.5): 165.25; (8)ACD/KOC (pH 7.4): 165.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.409; (14)Molar Refractivity: 31.18 cm3; (15)Molar Volume: 125.9 cm3; (16)Polarizability: 12.36×10-24cm3; (17)Surface Tension: 24.6 dyne/cm; (18)Enthalpy of Vaporization: 36.01 kJ/mol; (19)Vapour Pressure: 14.2 mmHg at 25°C.
Uses: This chemical can react with butyraldehyde to prepare 1-acetoxy-2-methyl-heptan-4-one. This reaction needs reagent (PhCO)2O2 at heating condition.
While using this chemical, you should be very cautious. This chemical is flammable. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally you should keep this chemical away from sources of ignition.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(=C)\C)C
(2)InChI: InChI=1/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3
(3)InChIKey: IVKYUXHYUAMPMT-UHFFFAOYAK