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74094-60-3

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Basic Information
CAS No.: 74094-60-3
Name: 2-butyl-4-methyl-1,3-dioxolane
Article Data: 4
Molecular Structure:
Molecular Structure of 74094-60-3 (2-butyl-4-methyl-1,3-dioxolane)
Formula: C8H16O2
Molecular Weight: 144.214
Synonyms: 2-Butyl-4-methyl-1,3-dioxolane;2-butyl-4-methyl-1,3-dioxolane;1,3-dioxolane, 2-butyl-4-methyl-;Pentanal propyleneglycol acetal;
EINECS: 277-710-4
Density: 0.893 g/cm3
Boiling Point: 166.7 °C at 760 mmHg
Flash Point: 53 °C
PSA: 18.46000
LogP: 1.93800
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Specification

The 1,3-Dioxolane,2-butyl-4-methyl-, with the CAS registry number 74094-60-3 and EINECS registry number 277-710-4, has the systematic name and IUPAC name of 2-butyl-4-methyl-1,3-dioxolane. And the molecular formula of the chemical is C8H16O2.

The characteristics of 1,3-Dioxolane,2-butyl-4-methyl- are as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.08; (6)ACD/BCF (pH 7.4): 15.08; (7)ACD/KOC (pH 5.5): 242.73; (8)ACD/KOC (pH 7.4): 242.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 40.34 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 15.99×10-24cm3; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.893 g/cm3; (19)Flash Point: 53 °C; (20)Enthalpy of Vaporization: 38.66 kJ/mol; (21)Boiling Point: 166.7 °C at 760 mmHg; (22)Vapour Pressure: 2.32 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1C(COC1CCCC)C
(2)InChI: InChI=1/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3
(3)InChIKey: WTZJUXYVLRJTMQ-UHFFFAOYAK