butyl 4-methylbenzenesulfonate - CAS 778-28-9

Catalog:	BB036051
Product Name:	butyl 4-methylbenzenesulfonate
CAS:	778-28-9
Synonyms:	Butyl 4-Toluenesulfonate

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Computed Properties

IUPAC Name:	butyl 4-methylbenzenesulfonate
Description:	Butyl p-Toluenesulfonate (CAS# 778-28-9) is used in preparation of highly-branched chain Ammonium Dicarboxylate Salt.
Molecular Weight:	228.31
Molecular Formula:	C11H16O3S
Canonical SMILES:	CCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI:	InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChI Key:	QYJXDIUNDMRLAO-UHFFFAOYSA-N
Boiling Point:	335.4±11.0 °C at 760 mmHg
Density:	1.1±0.1 g/cm3
Solubility:	Soluble in Chloroform, DMSO
Appearance:	Colorless Oil
Storage:	Store at -20°C
MDL:	MFCD00027203
LogP:	3.58120

Publication Number	Title	Priority Date
CN-112980421-A	Acidic degradable fracturing ball and preparation method thereof	20210209
CN-112175178-A	Polycarbonate and preparation method and application thereof	20201016
CN-111793193-A	Solvent-free type 180-DEG C-resistant ultralow-viscosity epoxy resin matrix and preparation method thereof	20200814
WO-2021182217-A1	Resin composition and unstretched optical film	20200313
WO-2021171262-A1	High heat polycarbonate copolymer formulations	20200228

PMID	Publication Date	Title	Journal
16438515	20060203	Unsubstituted bicyclo[1.1.0]but-2-ylcarbinyl cations	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (64.41%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.08201554
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.08201554
Rotatable Bond Count:	5
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7