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39189-74-7

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Basic Information
CAS No.: 39189-74-7
Name: 2-heptylidenecyclopentan-1-one
Article Data: 17
Molecular Structure:
Molecular Structure of 39189-74-7 (2-heptylidenecyclopentan-1-one)
Formula: C12H20O
Molecular Weight: 180.29
Synonyms: 2-Heptylidenecyclopentanone;2-Heptylidene-1-cyclopentanone;
EINECS: 254-339-6
Density: 0.975 g/cm3
Boiling Point: 276.7 °C at 760 mmHg
Flash Point: 118.468 °C
PSA: 17.07000
LogP: 3.63620
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Specification

The 2-Heptylidenecyclopentan-1-one, with the CAS registry number 39189-74-7, is also known as 2-Heptylidene-1-cyclopentanone. Its EINECS number is 254-339-6. This chemical's molecular formula is C12H20O and molecular weight is 180.29. What's more, its systematic name is 2-Heptylidenecyclopentanone.

Physical properties of 2-Heptylidenecyclopentan-1-one are: (1)ACD/LogP: 3.604; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.60; (4)ACD/LogD (pH 7.4): 3.60; (5)ACD/BCF (pH 5.5): 322.82; (6)ACD/BCF (pH 7.4): 322.82; (7)ACD/KOC (pH 5.5): 2175.29; (8)ACD/KOC (pH 7.4): 2175.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 57.235 cm3; (15)Molar Volume: 184.959 cm3; (16)Polarizability: 22.69×10-24cm3; (17)Surface Tension: 41.76 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 118.468 °C; (20)Enthalpy of Vaporization: 51.522 kJ/mol; (21)Boiling Point: 276.7 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

Preparation of 2-Heptylidenecyclopentan-1-one: this chemical can be prepared by 2-(1-hydroxyheptyl)cyclopentanone by heating. This reaction will need reagent p-toluenesulfonic acid and solvent benzene with the reaction time of 30 min. The yield is about 94%.

2-Heptylidenecyclopentan-1-one can be prepared by 2-(1-hydroxyheptyl)cyclopentanone by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCCC1=CCCCCCC
(2)Std. InChI: InChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3
(3)Std. InChIKey: PBNMXJOZTAVFCR-UHFFFAOYSA-N