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40853-55-2

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Basic Information
CAS No.: 40853-55-2
Name: ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER
Article Data: 3
Molecular Structure:
Molecular Structure of 40853-55-2 (ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER)
Formula: C12H24O2
Molecular Weight: 200.321
Synonyms: 1-Hexanol, 5-methyl-2-(1-methylethyl)-,acetate (9CI);2-Isopropyl-5-methylhexyl acetate;1-Hexanol,2-isopropyl-5-methyl-, acetate (6CI);5-Methyl-2-(propan-2-yl)hexyl acetate;
EINECS: 255-112-4
Density: 0.866 g/cm3
Boiling Point: 212.4 °C at 760 mmHg
Flash Point: 83.9 °C
PSA: 26.30000
LogP: 3.25790
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Specification

The 1-Hexanol,5-methyl-2-(1-methylethyl)-, 1-acetate, with the CAS registry number 40853-55-2, is also known as 2-Isopropyl-5-methylhexyl acetate. Its EINECS number is 255-112-4. This chemical's molecular formula is C12H24O2 and molecular weight is 200.32. What's more, its systematic name is 5-methyl-2-(propan-2-yl)hexyl acetate. It should be sealed and stored in a cool and dry place.

Physical properties of 1-Hexanol,5-methyl-2-(1-methylethyl)-, 1-acetate are: (1)ACD/LogP: 4.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.41; (4)ACD/LogD (pH 7.4): 4.41; (5)ACD/BCF (pH 5.5): 1316.82; (6)ACD/BCF (pH 7.4): 1316.82; (7)ACD/KOC (pH 5.5): 5950.55; (8)ACD/KOC (pH 7.4): 5950.55; (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: 1.426; (14)Molar Refractivity: 59.29 cm3; (15)Molar Volume: 231.2 cm3; (16)Polarizability: 23.5×10-24cm3; (17)Surface Tension: 26.8 dyne/cm; (18)Density: 0.866 g/cm3; (19)Flash Point: 83.9 °C; (20)Enthalpy of Vaporization: 44.87 kJ/mol; (21)Boiling Point: 212.4 °C at 760 mmHg; (22)Vapour Pressure: 0.173 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CCC(C)C)C(C)C)C
(2)InChI: InChI=1S/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
(3)InChIKey: QLFSGYMLVZGFJT-UHFFFAOYSA-N