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27948-10-3

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Basic Information
CAS No.: 27948-10-3
Name: hexyl cyclohexanecarboxylate
Article Data: 10
Molecular Structure:
Molecular Structure of 27948-10-3 (hexyl cyclohexanecarboxylate)
Formula: C13H24O2
Molecular Weight: 212.332
Synonyms: 1-Hexanolcyclohexanecarboxylate;Hexyl cyclohexanecarboxylate;
EINECS: 248-744-7
Density: 0.937 g/cm3
Boiling Point: 265.1 °C at 760 mmHg
Flash Point: 104.6 °C
PSA: 26.30000
LogP: 3.69020
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Specification

The Cyclohexanecarboxylicacid, hexyl ester, with the CAS registry number 27948-10-3, is also known as 1-Hexanolcyclohexanecarboxylate. Its EINECS registry number is 248-744-7. This chemical's molecular formula is C13H24O2 and molecular weight is 212.32846. What's more, both its IUPAC name and systematic name are the same which is called Hexyl cyclohexanecarboxylate.

Physical properties about Cyclohexanecarboxylicacid, hexyl ester are: (1) ACD/LogP: 4.89; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 4.89; (4) ACD/LogD (pH 7.4): 4.89; (5) ACD/BCF (pH 5.5): 3082.7; (6) ACD/BCF (pH 7.4): 3082.7; (7) ACD/KOC (pH 5.5): 10938.86; (8) ACD/KOC (pH 7.4): 10938.86; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.457; (14) Molar Refractivity: 61.78 cm3; (15) Molar Volume: 226.6 cm3; (16) Polarizability: 24.49×10-24 cm3; (17) Surface Tension: 33.3 dyne/cm; (18) Density: 0.937 g/cm3; (19) Flash Point: 104.6 °C; (20) Enthalpy of Vaporization: 50.3 kJ/mol; (21) Boiling Point: 265.1 °C at 760 mmHg; (22) Vapour Pressure: 0.00935 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCC)C1CCCCC1
(2) InChI: InChI=1/C13H24O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h12H,2-11H2,1H3
(3) InChIKey: QNVYTFRSSXVBQH-UHFFFAOYAE