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75620-67-6

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Basic Information
CAS No.: 75620-67-6
Name: BENZENESULFONIC ACID NEOPENTYL ESTER
Molecular Structure:
Molecular Structure of 75620-67-6 (BENZENESULFONIC ACID NEOPENTYL ESTER)
Formula: C11H16O3S
Molecular Weight: 228.312
Synonyms: 1-Propanol,2,2-dimethyl-, benzenesulfonate (7CI,9CI);2,2-Dimethylpropyl benzenesulfonate;
Density: 1.121 g/cm3
Boiling Point: 316.5 °C at 760 mmHg
Flash Point: 145.2 °C
PSA: 51.75000
LogP: 3.51880
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Specification

The CAS registry number of 1-Propanol,2,2-dimethyl-, 1-benzenesulfonate is 75620-67-6. In addition, the molecular formula is C11H16O3S and the molecular weight is 228.31. The systematic name is 2,2-dimethylpropyl benzenesulfonate. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about 1-Propanol,2,2-dimethyl-, 1-benzenesulfonate are: (1)ACD/LogP: 2.60; (2)ACD/LogD (pH 5.5): 2.6; (3)ACD/LogD (pH 7.4): 2.6; (4)ACD/BCF (pH 5.5): 55.52; (5)ACD/BCF (pH 7.4): 55.52; (6)ACD/KOC (pH 5.5): 617.01; (7)ACD/KOC (pH 7.4): 617.01; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 51.75 Å2; (11)Index of Refraction: 1.505; (12)Molar Refractivity: 60.46 cm3; (13)Molar Volume: 203.6 cm3; (14)Polarizability: 23.97 ×10-24cm3; (15)Surface Tension: 36.4 dyne/cm; (16)Density: 1.121 g/cm3; (17)Flash Point: 145.2 °C; (18)Enthalpy of Vaporization: 53.57 kJ/mol; (19)Boiling Point: 316.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000757 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC(C)(C)C)c1ccccc1
(2)InChI: InChI=1/C11H16O3S/c1-11(2,3)9-14-15(12,13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
(3)InChIKey: UAIQNCSAQGGKRL-UHFFFAOYAI