2-Pentyl p-toluenesulfonate

Modify Date: 2025-08-25 18:58:57

2-Pentyl p-toluenesulfonate structure	Common Name	2-Pentyl p-toluenesulfonate
	CAS Number	3813-69-2	Molecular Weight	242.33500
	Density	1.1g/cm3	Boiling Point	343.9ºC at 760 mmHg
	Molecular Formula	C₁₂H₁₈O₃S	Melting Point	N/A
	MSDS	N/A	Flash Point	161.8ºC

Name	pentan-2-yl 4-methylbenzenesulfonate
Synonym	More Synonyms

Density	1.1g/cm3
Boiling Point	343.9ºC at 760 mmHg
Molecular Formula	C₁₂H₁₈O₃S
Molecular Weight	242.33500
Flash Point	161.8ºC
Exact Mass	242.09800
PSA	51.75000
LogP	3.96970
Index of Refraction	1.502
InChIKey	HQSHAZLGVDYADJ-UHFFFAOYSA-N
SMILES	CCCC(C)OS(=O)(=O)c1ccc(C)cc1

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XT7200000

CHEMICAL NAME :: p-Toluenesulfonic acid, 2-pentyl ester

CAS REGISTRY NUMBER :: 3813-69-2

BEILSTEIN REFERENCE NO. :: 2417601

LAST UPDATED :: 199707

DATA ITEMS CITED :: 2

MOLECULAR FORMULA :: C12-H18-O3-S

MOLECULAR WEIGHT :: 242.36

WISWESSER LINE NOTATION :: 3Y1&OSWR D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 178 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#00674

2-Pentanol

CAS#:6032-29-7

Tosyl chloride

CAS#:98-59-9

~91%

2-Pentyl p-tolu...

CAS#:3813-69-2

Literature: THE JOHNS HOPKINS UNIVERSITY; LIU, Jun, O.; SHI, Wei; PASUNOOTI, Kalyan, Kumar Patent: WO2013/36866 A1, 2013 ; Location in patent: Paragraph 0252 ;

Precursor 2
CAS#:6032-29-7 2-Pentanol CAS#:98-59-9 Tosyl chloride
DownStream 9
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