CAS No.37172-53-5,2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37172-53-5
Name:	2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTER
Article Data:	3

Formula:	C₁₃H₂₂O₃
Molecular Weight:	226.316
Synonyms:	Methyl2-hexyl-3-oxocyclopentanecarboxylate;2-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester;
EINECS:	253-379-1
Density:	0.999 g/cm³
Boiling Point:	308.6 °C at 760 mmHg
Flash Point:	131.2 °C
Solubility:	186mg/L at 20.1℃
Appearance:	clear mobile liquid AT 20?C
PSA:	43.37000
LogP:	2.72510

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Specification

The Cyclopentanecarboxylicacid, 2-hexyl-3-oxo-, methyl ester, with the CAS registry number 37172-53-5, is also known as 2-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester. Its EINECS number is 253-379-1. This chemical's molecular formula is C₁₃H₂₂O₃ and molecular weight is 226.31. What's more, its systematic name is methyl 2-hexyl-3-oxocyclopentanecarboxylate.

Physical properties of Cyclopentanecarboxylicacid, 2-hexyl-3-oxo-, methyl ester are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 63.19; (6)ACD/BCF (pH 7.4): 63.19; (7)ACD/KOC (pH 5.5): 676.9; (8)ACD/KOC (pH 7.4): 676.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 61.99 cm³; (15)Molar Volume: 226.4 cm³; (16)Polarizability: 24.57×10^-24 cm³; (17)Surface Tension: 34.2 dyne/cm; (18)Density: 0.999 g/cm³; (19)Flash Point: 131.2 °C; (20)Enthalpy of Vaporization: 54.92 kJ/mol; (21)Boiling Point: 308.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000675 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC)C1C(C(=O)CC1)CCCCCC
(2)InChI: InChI=1/C13H22O3/c1-3-4-5-6-7-10-11(13(15)16-2)8-9-12(10)14/h10-11H,3-9H2,1-2H3
(3)InChIKey: IPWBXORAIBJDDQ-UHFFFAOYAH