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68039-47-4

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Basic Information
CAS No.: 68039-47-4
Name: PETIOLE
Article Data: 7
Molecular Structure:
Molecular Structure of 68039-47-4 (PETIOLE)
Formula: C11H16O
Molecular Weight: 164.247
Synonyms: 2-Phenylethylisopropyl ether;Isopropyl phenethyl ether;[2-(1-Methylethoxy)ethyl]benzene;[2-(Propan-2-yloxy)ethyl]benzene;
EINECS: 268-262-0
Density: 0.92 g/cm3
Boiling Point: 209.4 °C at 760 mmHg
Flash Point: 78.9 °C
Appearance: Colourless to pale yellow liquid
PSA: 9.23000
LogP: 2.65410
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Specification

The Benzene,[2-(1-methylethoxy)ethyl]-, with the CAS registry number 68039-47-4, is also known as Isopropyl phenethyl ether. Its EINECS number is 268-262-0. This chemical's molecular formula is C11H16O and molecular weight is 164.24. What's more, its systematic name is [2-(propan-2-yloxy)ethyl]benzene.

Physical properties of Benzene,[2-(1-methylethoxy)ethyl]- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.24; (6)ACD/BCF (pH 7.4): 116.24; (7)ACD/KOC (pH 5.5): 1047.1; (8)ACD/KOC (pH 7.4): 1047.1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 51.4 cm3; (15)Molar Volume: 178.5 cm3; (16)Polarizability: 20.37×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 0.92 g/cm3; (19)Flash Point: 78.9 °C; (20)Enthalpy of Vaporization: 42.74 kJ/mol; (21)Boiling Point: 209.4 °C at 760 mmHg; (22)Vapour Pressure: 0.294 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CCc1ccccc1)C(C)C
(2)InChI: InChI=1S/C11H16O/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: FMPXLXBVYDFXIC-UHFFFAOYSA-N