Tiglic acid, High quality Tiglic acid 80-59-1, Tiglic Acid 80-59-1 buy,Tiglic Acid 80-59-1 supplier CAS NO.80-59-1

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1. Introduction of Tiglic acid

The Tiglic acid, with the CAS registry number 80-59-1, a monocarboxylic unsaturated organic acid. It belongs to the product categories of Aromatic Cinnamic Acids, Esters and Derivatives. Its EINECS number is 201-295-0. This chemical's molecular formula is C₅H₈O₂ and molecular weight is 100.12. What's more, its systematic name is (2E)-2-Methyl-2-butenoic acid. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool place. It is used as demulsifying agent and pharmaceutical intermediates. This substance is a volatile and crystallizable substance with a sweet, warm spicy odour. It is used in making perfumes and flavoring agents. The salts and esters of tiglic acid are called tiglates.

2. Basic Information of Tiglic acid
Tiglic acid is from the seeds of Schoenocaulon officinalis.

1) Properties
(1)ACD/LogP: 1.076; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 23.70; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 ?2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 26.678 cm3; (15)Molar Volume: 99.111 cm3; (16)Polarizability: 10.576×10-24cm3; (17)Surface Tension: 32.29 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 95.95 °C; (20)Enthalpy of Vaporization: 47.913 kJ/mol; (21)Boiling Point: 198.499 °C at 760 mmHg; (22)Vapour Pressure: 0.15 mmHg at 25°C.
 

2) Preparation:

Tiglic acid can be prepared by 2-ethyl-acrylic acid at the temperature of 230 °C. This reaction will need reagent water with the reaction time of 3 hours. The yield is about 62%.

 

3) use

Tiglic acid can be used to produce (E)-2-methyl-but-2-enoic acid methyl ester by heating. It will need reagent conc. H₂SO₄ with the reaction time of 24 hours. The yield is about 70%.

4) Toxicity
(1)SMILES: O=C(O)/C(=C/C)C
(2)Std. InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
(3)Std. InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N

5) Toxicity