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13201-46-2

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Basic Information
CAS No.: 13201-46-2
Name: TIGLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 13201-46-2 (TIGLIC ACID)
Formula: C5H8O2
Molecular Weight: 100.117
Synonyms: Crotonicacid, 2-methyl- (8CI);2-Methyl-2-butenoic acid;2-Methylcrotonic acid;a-Methylcrotonic acid;
EINECS: 201-295-0
Density: 1.01 g/cm3
Melting Point: 61-64 °C(lit.)
Boiling Point: 198.5 °C at 760 mmHg
Flash Point: 96 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
PSA: 37.30000
LogP: 1.03720
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Specification

This chemical is called 2-Butenoic acid, 2-methyl-, and its systematic name is 2-methylbut-2-enoic acid. With the molecular formula of C5H8O2, its molecular weight is 100.12. The CAS registry number of this chemical is 13201-46-2.

Other characteristics of the 2-Butenoic acid, 2-methyl- 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: 96 °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.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)C(=CC)C
2.InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)
3.InChIKey: UIERETOOQGIECD-UHFFFAOYAE