CAS No.4271-99-2,TRANS-ACONITIC ACID TRIMETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4271-99-2
Name:	TRANS-ACONITIC ACID TRIMETHYL ESTER
Article Data:	24

Formula:	C₉H₁₂O₆
Molecular Weight:	216.191
Synonyms:	2-Methoxycarbonyl-pent-2-enedioic acid dimethyl ester;
Density:	1.194 g/cm³
Boiling Point:	227.9 °C at 760 mmHg
Flash Point:	90.1 °C
PSA:	78.90000
LogP:	-0.17810

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Specification

The Trimethyl trans-Aconitate, with the CAS registry number 4271-99-2, is also known as 2-Methoxycarbonyl-pent-2-enedioic acid dimethyl ester. This chemical's molecular formula is C₉H₁₂O₆ and molecular weight is 216.188.

Physical properties about Trimethyl trans-Aconitate are: (1)ACD/LogP: 1.40; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.85; (6)ACD/BCF (pH 7.4): 6.85; (7)ACD/KOC (pH 5.5): 138.02; (8)ACD/KOC (pH 7.4): 138.02; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 48.96 cm³; (15)Molar Volume: 180.9 cm³; (16)Polarizability: 19.41×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.194 g/cm³; (19)Flash Point: 90.1 °C; (20)Enthalpy of Vaporization: 46.45 kJ/mol; (21)Boiling Point: 227.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0756 mmHg at 25 °C.

Preparation of Trimethyl trans-Aconitate: this chemical can be prepared by Methanol and Carbon monoxide. This reaction needs reagent I₂. The reaction time is 48 hours under pressure of 45003.6 Pa. The yield is 73%.

Trimethyl trans-Aconitate can be prepared byMmethanol and Carbon monoxide.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)/C(=C/CC(=O)OC)C(=O)OC
(2) InChI: InChI=1/C9H12O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h4H,5H2,1-3H3
(3) InChIKey: GNFDSUXUHQEDHK-UHFFFAOYAA