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CAS No.: | 565-63-9 |
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Name: | Angelic Acid |
Article Data: | 88 |
Molecular Structure: | |
Formula: | C5H8O2 |
Molecular Weight: | 100.117 |
Synonyms: | 2-Butenoicacid, 2-methyl-, (Z)-;Angelic acid (6CI,7CI);Crotonic acid, 2-methyl-, (Z)-(8CI);cis-2-Methyl-2-butenoic acid;cis-a,b-Dimethylacrylic acid; |
EINECS: | 209-284-2 |
Density: | 1.01 g/cm3 |
Melting Point: | 44ºC |
Boiling Point: | 198.5 °C at 760 mmHg |
Flash Point: | 95.9 °C |
Solubility: | soluble in hot water, ethanol and ether |
Appearance: | colorless monoclinic, rod, needle or flake crystal |
Hazard Symbols: | 34:; |
Risk Codes: | 34 |
Safety: | 26-36/37/39 |
Transport Information: | UN 3261 |
PSA: | 37.30000 |
LogP: | 1.03720 |
The 2-Butenoic acid,2-methyl-, (2Z)-, with CAS registry number 565-63-9, has the IUPAC name (Z)-2-methylbut-2-enoic acid. Its molecular formula is C5H8O2 and its molecular weight is 100.11582. It's colorless monoclinic, rod, needle or flake crystal used in organic synthesis and food flavors. Moreover, it has a spicy odor and it's volatile with the water vapor. Keep it cool and dry. What's more, the ethylene oxide, triphenylphosphine and pyruvate with wittig could make this chemical.
Other characteristics of the 2-Butenoic acid,2-methyl-, (2Z)- can be summarised as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1.63; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.57; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 26.67 cm3; (15)Molar Volume: 99.1 cm3; (16)Polarizability: 10.57×10-24cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 95.9 °C; (20)Enthalpy of Vaporization: 47.91 kJ/mol; (21)Boiling Point: 198.5 °C at 760 mmHg; (22)Vapour Pressure: 0.152 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical causes burns. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)\C(=C/C)C
2.InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
3.InChIKey: UIERETOOQGIECD-ARJAWSKDBW