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Basic Information
CAS No.: 3583-00-4
Name: 4-Isopropyl-5,5-dimethyl-1,3-dioxane
Article Data: 1
Molecular Structure:
Molecular Structure of 3583-00-4 (4-Isopropyl-5,5-dimethyl-1,3-dioxane)
Formula: C9H18O2
Molecular Weight: 158.241
Synonyms: m-Dioxane,4-isopropyl-5,5-dimethyl- (7CI,8CI);1,3-Dioxane,5,5-dimethyl-4-(1-methylethyl)-;NSC48577;m-Dioxane, 4-isopropyl-5,5-dimethyl-;
EINECS: 222-709-6
Density: 0.883 g/cm3
Boiling Point: 170 °C at 760 mmHg
Flash Point: 54.8 °C
PSA: 18.46000
LogP: 2.04150
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    4-isopropyl-5,5-dimethyl-1,3-dioxane CAS: 3583-00-4 MF: C9H18O2 MW: 158.23802 EINECS: 222-709-6

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Specification

The 4-Isopropyl-5,5-dimethyl-1,3-dioxane, with the CAS registry number 3583-00-4, is also known as 1,3-Dioxane,5,5-dimethyl-4-(1-methylethyl)-. Its EINECS number is 222-709-6. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its IUPAC name is 5,5-dimethyl-4-propan-2-yl-1,3-dioxane. 

Physical properties of 4-Isopropyl-5,5-dimethyl-1,3-dioxane are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/BCF (pH 5.5): 18.19; (5)ACD/KOC (pH 5.5): 277.58; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 18.46 Å2; (10)Index of Refraction: 1.415; (11)Molar Refractivity: 44.84 cm3; (12)Molar Volume: 179 cm3; (13)Surface Tension: 23.3 dyne/cm; (14)Density: 0.883 g/cm3; (15)Flash Point: 54.8 °C; (16)Enthalpy of Vaporization: 38.97 kJ/mol; (17)Boiling Point: 170 °C at 760 mmHg; (18)Vapour Pressure: 1.99 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C1C(COCO1)(C)C
(2)InChI: InChI=1S/C9H18O2/c1-7(2)8-9(3,4)5-10-6-11-8/h7-8H,5-6H2,1-4H3
(3)InChIKey: KBYHWUXTLMRZHL-UHFFFAOYSA-N