Basic information
- Name:
Butanoic acid, 3-oxo-,2-propen-1-yl ester
- Superlist Name:
- Allyl acetoacetate
- CAS No.:
1118-84-9
- Molecular Structure:
- Formula:
- C7H10O3
- Molecular Weight:
- 142.15
- Synonyms:
- Acetoaceticacid, allyl ester (6CI,7CI,8CI);Butanoic acid, 3-oxo-, 2-propenyl ester (9CI);Allyl 3-oxobutanoate;Allyl acetoacetate;Allyl acetylacetate;NSC 24280;
- EINECS:
- 214-269-9
- Density:
- 1.017 g/cm3
- Melting Point:
- -70 °C
- Boiling Point:
- 191.958 °C at 760 mmHg
- Flash Point:
- 75.556 °C
- Solubility:
- 50.5 g/l (20 c) in water
- Appearance:
- clear colorless to slightly yellow liquid
- Hazard Symbols:
T- Risk Codes:
- 22-24-38
- Safety Description:
- 36/37-45-36/37/39-28A Details
- Transport Information:
- UN 2810 6.1/PG 3
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Specification
The Allyl acetoacetate, with the CAS registry number 1118-84-9, has the systematic name of prop-2-en-1-yl 3-oxobutanoate. It belongs to the following product categories: Allyl Monomers; Monomers; Polymer Science. It is a kind of clear colorless to slightly yellow liquid and the molecular formula of the chemical is C7H10O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.83; (6)ACD/BCF (pH 7.4): 3.83; (7)ACD/KOC (pH 5.5): 91.06; (8)ACD/KOC (pH 7.4): 90.99; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 36 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 14.27×10-24cm3; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 75.6 °C; (20)Enthalpy of Vaporization: 42.82 kJ/mol; (21)Boiling Point: 192 °C at 760 mmHg; (22)Vapour Pressure: 0.501 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: (1)Harmful if swallowed; (2)Toxic in contact with skin; (3)Irritating to the skin; (4)Wear suitable protective clothing, gloves and eye/face protection; (5)After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); (6)In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CC(=O)OC\C=C)C
(2)InChI: InChI=1/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
(3)InChIKey: AXLMPTNTPOWPLT-UHFFFAOYAN
