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104986-28-9

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Basic Information
CAS No.: 104986-28-9
Name: BERRYFLOR
Molecular Structure:
Molecular Structure of 104986-28-9 (BERRYFLOR)
Formula: C10H18O4
Molecular Weight: 202.251
Synonyms: Ethyl 6-acetoxyhexanoate;Berryflor;6-Acetoxyhexanoic acid ethyl ester;
EINECS: 412-930-8
Density: 1.008 g/cm3
Boiling Point: 252 °C at 760 mmHg
Flash Point: 114.7 °C
PSA: 52.60000
LogP: 1.67300
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Specification

The Hexanoic acid,6-(acetyloxy)-, ethyl ester, with the CAS registry number 104986-28-9, is also known as 6-Acetoxyhexanoic acid ethyl ester. Its EINECS registry number is 412-930-8. This chemical's molecular formula is C10H18O4 and molecular weight is 202.25. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 6-(acetyloxy)hexanoate.

Physical properties about Hexanoic acid,6-(acetyloxy)-, ethyl ester are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 12.03; (6)ACD/BCF (pH 7.4): 12.03; (7)ACD/KOC (pH 5.5): 206.45; (8)ACD/KOC (pH 7.4): 206.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 51.92 cm3; (15)Molar Volume: 200.5 cm3; (16)Polarizability: 20.58×10-24 cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.008 g/cm3; (19)Flash Point: 114.7 °C; (20)Enthalpy of Vaporization: 48.93 kJ/mol; (21)Boiling Point: 252 °C at 760 mmHg; (22)Vapour Pressure: 0.0199 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCC(=O)OCC)C
(2)InChI: InChI=1/C10H18O4/c1-3-13-10(12)7-5-4-6-8-14-9(2)11/h3-8H2,1-2H3
(3)InChIKey: ODGMPRNNVXITJQ-UHFFFAOYAS