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70637-04-6

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Basic Information
CAS No.: 70637-04-6
Name: 4-phenyl-1-propan-2-yl-3,5,8-trioxabicyclo[2.2.2]octane
Molecular Structure:
Molecular Structure of 70637-04-6 (4-phenyl-1-propan-2-yl-3,5,8-trioxabicyclo[2.2.2]octane)
Formula: C14H18O3
Molecular Weight: 234.29
Synonyms: 2,6,7-Trioxabicyclo(2.2.2)octane, 4-isopropyl-1-phenyl-;4-phenyl-1-propan-2-yl-3,5,8-trioxabicyclo[2.2.2]octane;
Density: 1.16 g/cm3
Boiling Point: 304.1 °C at 760 mmHg
Flash Point: 101.3 °C
PSA: 27.69000
LogP: 2.51630
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Specification

This chemical is called Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol, and its CAS registry number is 70637-04-6. With the molecular formula of C14H18O3, its molecular weight is 234.29.

Other characteristics of the Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol can be summarised as followings: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 642.32; (6)ACD/BCF (pH 7.4): 642.32; (7)ACD/KOC (pH 5.5): 3559.51; (8)ACD/KOC (pH 7.4): 3559.51; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 64.03 cm3; (15)Molar Volume: 201.8 cm3; (16)Polarizability: 25.38×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 101.3 °C; (20)Enthalpy of Vaporization: 52.27 kJ/mol; (21)Boiling Point: 304.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00161 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O1CC2(COC1(OC2)c3ccccc3)C(C)C
2.InChI: InChI=1/C14H18O3/c1-11(2)13-8-15-14(16-9-13,17-10-13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
3.InChIKey: SKHLJGUMKUMLFO-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6mg/kg (6mg/kg)   Toxicology and Applied Pharmacology. Vol. 47, Pg. 287, 1979.