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140631-27-2

Basic Information
CAS No.: 140631-27-2
Name: 12-Hydroxyjasmonate
Molecular Structure:
Molecular Structure of 140631-27-2 (12-Hydroxyjasmonate)
Formula: C12H18O4
Molecular Weight: 226.2689
Synonyms: Cyclopentaneacetic acid, 2-[(2Z)-5-hydroxy-2-pentenyl]-3-oxo-, (1R,2R)-;2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxo-cyclopentyl]acetic acid;12-Hydroxyjasmonate;Cyclopentaneacetic acid, 2-(5-hydroxy-2-pentenyl)-3-oxo-, [1R-[1alpha,2beta(Z)]]-;12-Hydroxyjasmonic acid;
EINECS:
Density: 1.156 g/cm3
Melting Point:
Boiling Point: 429.5 °C at 760 mmHg
Flash Point: 227.7 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 74.60000
LogP: 1.38510
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Specification

The 12-Hydroxyjasmonate, with the CAS registry number 140631-27-2, is also known as (1R,2R)-12-Hydroxyjasmonic acid. This chemical's molecular formula is C12H18O4 and molecular weight is 226.26892. Its IUPAC name is called 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid.

Physical properties of 12-Hydroxyjasmonate: (1)ACD/LogP: -0.15; (2)ACD/LogD (pH 5.5): -1.17; (3)ACD/LogD (pH 7.4): -2.98; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.88; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 58.89 cm3; (13)Molar Volume: 195.6 cm3; (14)Surface Tension: 45.8 dyne/cm; (15)Density: 1.156 g/cm3; (16)Flash Point: 227.7 °C; (17)Enthalpy of Vaporization: 79.08 kJ/mol; (18)Boiling Point: 429.5 °C at 760 mmHg; (19)Vapour Pressure: 3.52E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC(=O)C(C1CC(=O)O)CC=CCCO
(2)Isomeric SMILES: C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO
(3)InChI: InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
(4)InChIKey: RZGFUGXQKMEMOO-BSANDHCLSA-N