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61530-30-1

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Basic Information
CAS No.: 61530-30-1
Name: (1R)-1-METHYLPROPYL-4-METHYLBENZENESULFONATE
Article Data: 10
Molecular Structure:
Molecular Structure of 61530-30-1 ((1R)-1-METHYLPROPYL-4-METHYLBENZENESULFONATE)
Formula: C11H16O3S
Molecular Weight: 228.312
Synonyms: Benzenesulfonicacid, 4-methyl-, 1-methylpropyl ester, (R)-;
Density: 1.12 g/cm3
Boiling Point: 329.1 °C at 760 mmHg
Flash Point: 152.8 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-27-36/37/39
Transport Information: UN 1760
PSA: 51.75000
LogP: 3.57960
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  • (1R)-1-METHYLPROPYL-4-METHYLBENZENESULFONATECAS

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    (1R)-1-METHYLPROPYL-4-METHYLBENZENESULFONATECASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Benzenesulfonic acid, 4-methyl-, (1R)-1-methylpropyl ester, with the CAS registry number 61530-30-1, is also known as (R)-Butanol-2-(1-p-toluenesulfonate). This chemical's molecular formula is C11H16O3S and molecular weight is 228.31. What's more, its systematic name is (1R)-1-Methylpropyl 4-methylbenzenesulfonate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about Benzenesulfonic acid, 4-methyl-, (1R)-1-methylpropyl ester are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.37; (6)ACD/BCF (pH 7.4): 67.37; (7)ACD/KOC (pH 5.5): 708.66; (8)ACD/KOC (pH 7.4): 708.66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 60.43 cm3; (15)Molar Volume: 203.7 cm3; (16)Polarizability: 23.95×10-24 cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 152.8 °C; (20)Enthalpy of Vaporization: 54.88 kJ/mol; (21)Boiling Point: 329.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000348 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC
(2) InChI: InChI=1/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m1/s1
(3) InChIKey: AYHWQTQILBGWRN-SNVBAGLBBJ