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3-hydroxy-3-methylbutyl 4-methylbenzenesulfonate - ≥95%, high purity , CAS No.17689-66-6

COA

Grade & Purity:

≥95%

Cas Number: 17689-66-6
Molecular Weight: 258.339
PubChem CID: 14001295

In stock

Item Number

H770206

Grouped product items
SKU	Size	Availability	Price
H770206-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$362.90
H770206-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$615.90
H770206-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,748.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonate esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Tertiary alcohols Sulfonyls Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary alcohol - Sulfonyl - Alcohol - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
INCHI	InChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h4-7,13H,8-9H2,1-3H3
InChIKey	GGLYIKZLOPXYOV-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)(C)O
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)(C)O
PubChem CID	14001295
Molecular Weight	258.339

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	258.339 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	258.093 Da
Monoisotopic Mass	258.093 Da
Topological Polar Surface Area	72.000 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	321.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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