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68776-86-3

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Basic Information
CAS No.: 68776-86-3
Name: Methyl 2-pentylacetoacetate
Article Data: 6
Molecular Structure:
Molecular Structure of 68776-86-3 (Methyl 2-pentylacetoacetate)
Formula: C10H18O3
Molecular Weight: 186.251
Synonyms: Methyl2-acetylheptanoate;Methyl 2-pentylacetoacetate;
Density: 0.957 g/cm3
Boiling Point: 226.851 °C at 760 mmHg
Flash Point: 89.07 °C
PSA: 43.37000
LogP: 1.94490
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Specification

The Methyl 2-pentylacetoacetate ,its cas register number is 68776-86-3.It also can be called as 2-Acetylheptanoic acid methyl ester and the Systematic name about this chemicals is Methyl 2-acetylheptanoate .

Following are the chemical properties about Methyl 2-pentylacetoacetate :(1)#H bond acceptors: 3 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 7 ; (4)Polar Surface Area: 43.37Å2 ; (5)Index of Refraction: 1.429; (6)Molar Refractivity: 50.141 cm3 ; (7)Molar Volume: 194.582 cm3 ; (8)Polarizability: 19.877x10-24cm3 ; (9)Surface Tension: 30.475 dyne/cm ; (10)Enthalpy of Vaporization: 46.34 kJ/mol ; (11)Vapour Pressure: 0.08 mmHg at 25°C

This chemicals can be described computed from structure:
(1)SMILES: O=C(C(C(=O)OC)CCCCC)C
(2)InChI: InChI=1/C10H18O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h9H,4-7H2,1-3H3
(3)InChIKey: SIQGUWOXOTYXHP-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H18O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h9H,4-7H2,1-3H3
(5)Std. InChIKey: SIQGUWOXOTYXHP-UHFFFAOYSA-N