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2630-39-9

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Basic Information
CAS No.: 2630-39-9
Name: methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate
Article Data: 17
Molecular Structure:
Molecular Structure of 2630-39-9 (methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate)
Formula: C13H22O3
Molecular Weight: 226.316
Synonyms: Cyclopentaneacetic acid, 3-oxo-2-pentyl-,methyl ester, (1R-trans)-;(1R,2R)-Methyl dihydrojasmonate;
EINECS: 220-112-5
Density: 0.984 g/cm3
Boiling Point: 307.755 °C at 760 mmHg
Flash Point: 130.816 °C
PSA: 43.37000
LogP: 2.72510
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Specification

The Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R,2R)-, with the CAS registry number 2630-39-9, is also known as (1R,2R)-Methyl dihydrojasmonate. Its EINECS registry number is 220-112-5. This chemical's molecular formula is C13H22O3 and molecular weight is 226.31. What's more, its systematic name is called Methyl [(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate.

Physical properties about Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R,2R)- are: (1)ACD/LogP: 2.496; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.50; (4)ACD/LogD (pH 7.4): 2.50; (5)ACD/BCF (pH 5.5): 46.43; (6)ACD/BCF (pH 7.4): 46.43; (7)ACD/KOC (pH 5.5): 542.85; (8)ACD/KOC (pH 7.4): 542.85; (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: 1.453; (14)Molar Refractivity: 62.149 cm3; (15)Molar Volume: 229.866 cm3; (16)Polarizability: 24.638×10-24cm3; (17)Surface Tension: 32.253 dyne/cm; (18)Density: 0.985 g/cm3; (19)Flash Point: 130.816 °C; (20)Enthalpy of Vaporization: 54.838 kJ/mol; (21)Boiling Point: 307.755 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C[C@@H]1[C@H](C(=O)CC1)CCCCC
(2) InChI: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
(3) InChIKey: KVWWIYGFBYDJQC-GHMZBOCLSA-N