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4359-47-1

Basic Information
CAS No.: 4359-47-1
Name: 2-ETHYL HEXANAL:CYCLOGLYCOL ACETAL
Article Data: 3
Molecular Structure:
Molecular Structure of 4359-47-1 (2-ETHYL HEXANAL:CYCLOGLYCOL ACETAL)
Formula: C10H20O2
Molecular Weight: 172.268
Synonyms: 1,3-Dioxolane, 2-(1-ethylpentyl)-;2-Ethylhexanal ethyleneglycol cyclic acetal;2-(3-Heptyl)-1,3-dioxolane;
EINECS: 224-436-8
Density: 0.911 g/cm3
Boiling Point: 200.7 °C at 760 mmHg
Flash Point: 71.5 °C
Solubility: 130.8mg/L at 24℃
PSA: 18.46000
LogP: 2.57570
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Specification

The 2-(1-Ethylpentyl)-1, 3-dioxolane, with the CAS registry number of 4359-47-1, is also known as 1, 3-Dioxolane, 2-(1-ethylpentyl)-. Its EINECS registry number is 224-436-8. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its IUPAC name is 2-Heptan-3-yl-1, 3-dioxolane. In addition, it must be stored in aluminum drum. Besides, it can be used as essence.

Physical properties about 2-(1-Ethylpentyl)-1, 3-dioxolane are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.18; (6)ACD/BCF (pH 7.4): 75.18; (7)ACD/KOC (pH 5.5): 766.53; (8)ACD/KOC (pH 7.4): 766.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 49.44 cm3; (15)Molar Volume: 188.9 cm3; (16)Surface Tension: 28.7 dyne/cm; (17)Density: 0.911 g/cm3; (18)Flash Point: 71.5 °C; (19)Enthalpy of Vaporization: 41.91 kJ/mol; (20)Boiling Point: 200.7 °C at 760 mmHg; (21)Vapour Pressure: 0.453 mmHg at 25 °C.

Preparation of 2-(1-Ethylpentyl)-1, 3-dioxolane: this chemical is prepared by Butyraldehyde. This reaction needs three steps: 1.) aldol condensation of Butyraldehyde in low-concentration alkali solution; 2.) the product react with glycol to give acetal; 3.) the acetal via Nickel catalytic hydrogenation to give target product.

You can still convert the following datas into molecular structure:
(1) SMILES: O1CCOC1C(CCCC)CC
(2) InChI: InChI=1/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3
(3) InChIKey: LQSZQAHPRJMRET-UHFFFAOYAL