2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethyl-ethyl)-2-propenyl ester supplier

Name
(2E)-3-(1,3-benzodioxol-5-yl)-1-tert-butylprop-2-en-1-yl thiophene-2-carboxylate
EINECS
CAS No. 58344-24-4
Density 1.23g/cm³
Solubility
Melting Point
Formula C₁₉H₂₀O₄S
Boiling Point 491.6 °C at 760 mmHg
Molecular Weight 344.45
Flash Point 251.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [(E)-1-benzo[1,3]dioxol-5-yl-4,4-dimethyl-pent-1-en-3-yl] thiophene-2-carboxylate;Thiophenecarboxylate de ((methylenedioxy-3,4 phenyl)-1 dimethyl-4,4 pentene-1) yle-3 [French];D 514;3-(1,3-Benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl 2-thiophenecarboxylate;2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester;THIOPHENECARBOXYLATE de ((METHYL-ENEDIOXY-3,4 PHENYL)-1 DIMETHYL-4,4-PENTENE-1)YLE-3;
PSA
LogP

2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethyl-ethyl)-2-propenyl ester Specification

The 2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethyl-ethyl)-2-propenyl ester, with CAS registry number 58344-24-4, has the systematic name of (2E)-3-(1,3-benzodioxol-5-yl)-1-tert-butylprop-2-en-1-yl thiophene-2-carboxylate. And the chemical formula of this chemical is C₁₉H₂₀O₄S.

Physical properties of 2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethyl-ethyl)-2-propenyl ester: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.86; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 16636.25; (6)ACD/BCF (pH 7.4): 16636.25; (7)ACD/KOC (pH 5.5): 36561.06; (8)ACD/KOC (pH 7.4): 36561.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 73 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 96.48 cm³; (15)Molar Volume: 279.8 cm³; (16)Polarizability: 38.25×10^-24cm³; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 75.83 kJ/mol; (19)Vapour Pressure: 8.27E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(\C=C\c2ccc1OCOc1c2)C(C)(C)C)c3sccc3
(2)InChI: InChI=1/C19H20O4S/c1-19(2,3)17(23-18(20)16-5-4-10-24-16)9-7-13-6-8-14-15(11-13)22-12-21-14/h4-11,17H,12H2,1-3H3/b9-7+
(3)InChIKey: DEIHEYNJFZMJEL-VQHVLOKHBZ
(4)Std. InChI: InChI=1S/C19H20O4S/c1-19(2,3)17(23-18(20)16-5-4-10-24-16)9-7-13-6-8-14-15(11-13)22-12-21-14/h4-11,17H,12H2,1-3H3/b9-7+
(5)Std. InChIKey: DEIHEYNJFZMJEL-VQHVLOKHSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	2gm/kg (2000mg/kg)		French Demande Patent Document. Vol. #2553504,

Product Name

(2E)-3-(1,3-benzodioxol-5-yl)-1-tert-butylprop-2-en-1-yl thiophene-2-carboxylate

2-Thiophenecarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethyl-ethyl)-2-propenyl ester Specification

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