CAS No.70203-04-2,Methyl 2-hexylacetoacetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70203-04-2
Name:	Methyl 2-hexylacetoacetate
Article Data:	9

Formula:	C₁₁H₂₀O₃
Molecular Weight:	200.278
Synonyms:	Methyl 2-hexylacetoacetate;
Density:	0.948 g/cm³
Boiling Point:	240.4 °C at 760 mmHg
Flash Point:	95.5 °C
Hazard Symbols:	N
Risk Codes:	51/53
Safety:	60
Transport Information:	UN 3082 9/PG 3
PSA:	43.37000
LogP:	2.33500

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Specification

The CAS register number of Methyl 2-hexylacetoacetate is 70203-04-2. It also can be called as Octanoic acid,2-acetyl-, methyl ester and the systematic name about this chemical is methyl 2-acetyloctanoate. The molecular formula about this chemical is C₁₁H₂₀O₃and the molecular weight is 200.28. This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste.

Physical properties about Methyl 2-hexylacetoacetate are: (1)ACD/LogP: 3.19; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 43.37Å²; (5)Index of Refraction: 1.432; (6)Molar Refractivity: 54.77 cm³; (7)Molar Volume: 211 cm³; (8)Polarizability: 21.71x10^-24cm³; (9)Surface Tension: 30.7 dyne/cm; (10)Enthalpy of Vaporization: 47.73 kJ/mol; (11)Boiling Point: 240.4 °C at 760 mmHg; (12)Vapour Pressure: 0.038 mmHg at 25°C.

Preparation: this chemical can be prepared by (E)-methyl 3-nitro-3-decenoate. This reaction will need reagent Raney-Ni, NaH₂PO₂*xH₂O, aq. buffer acηte and solvent ethanol. The reaction time is 3 hour(s) with reaction temperature of 50 °C. The yield is about 46%.

Uses of Methyl 2-hexylacetoacetate: it can be used to produce (R)-3-hydroxy-decanoic acid methyl ester at temperature of 40 ℃. This reaction will need reagent H₂, HCl, catalyst Ru<(R)BINAP>₂ and solvent methanol with reaction time of 48 hours. This reaction pressure is 10343. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C(=O)OC)CCCCCC)C
(2)InChI: InChI=1/C11H20O3/c1-4-5-6-7-8-10(9(2)12)11(13)14-3/h10H,4-8H2,1-3H3
(3)InChIKey: HBVHDPSYAJZFEF-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H20O3/c1-4-5-6-7-8-10(9(2)12)11(13)14-3/h10H,4-8H2,1-3H3
(5)Std. InChIKey: HBVHDPSYAJZFEF-UHFFFAOYSA-N