CAS 513-53-1 sec-Butyl Mercaptan - Materials / Alfa Chemistry

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sec-Butyl Mercaptan

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Catalog Number

ACM513531

Product Name

sec-Butyl Mercaptan

Structure

CAS

513-53-1

Category

Self Assembly and Contact Printing Materials

Description

Liquid

IUPAC Name

butane-2-thiol

Molecular Weight

90.19g/mol

Molecular Formula

C4H10S

Canonical SMILES

CCC(C)S

InChI

InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI Key

LOCHFZBWPCLPAN-UHFFFAOYSA-N

Boiling Point

84.5 °C;84-85 °C

Melting Point

-165.0 °C;-165 °C

Flash Point

-10 °F (-23 °C) (Closed cup)

Density

0.8299 at 17 °C

Solubility

0.01 M;Very sol in alc, ether, liquid hydrogen sulfide;In water, 1.32X10+3 mg/L at 20 °C

Color/Form

Colorles liquid;Mobile liquid

Complexity

19.6

Covalently-Bonded Unit Count

EC Number

208-165-2

Exact Mass

90.050321g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 2.18 (est)

Monoisotopic Mass

90.050321g/mol

NSC Number

78417

Odor

Obnoxious odor;Heavy skunk odor

Other Experimental

BP: 85 °C at 760 mm Hg; index of refraction: 1.4366 at 20 °C/D; sol in ethanol, ether, benzene; slightly soluble in carbon tetrachloride. Density: 0.8295 at 20 °C/4 °C /DL form/;Max absorption (isooctane): 225-230 nm (log epsilon= 2.13); specific optical rotation: +15.7 at 20 deg/D; bp: 85-95 °C; density: 0.8299 at 20 °C/4 °C; index of refraction: 1.43385 a 25 °C/D; sol in benzene, petroleum ether, alc, ether /D form/;Specific optical rotation: -17.35 deg at 17 °C/D; bp: 83-84 °C; density: 0.8300 at 17 °C/4 °C; sol in benzene, petroleum ether, alc, ether /L form/;MASS: 3997 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63) /sec-Butyl mercaptan (dl)/;MASS: 177 (Atlas of Mass Spectral Data, John Wiley & Sons, New York); Raman: 229 (American Petroleum Institute) /2-Butanethiol (l)/;MASS: 177 (Atlas of Mass Spectral Data, John Wiley & Sons, New York); Raman: 229 (American Petroleum Institute) /2-Butanethiol (d)/;IR: 14801 (Sadtler Research Laboratories Prism Collection); UV: 3-23 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York); NMR: 3437 (Sadtler Research Laboratories Spectral Collection); MASS: 177 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /2-Butanethiol (dl)/;Liquid molar volume = 0.109430 cu m/kmol. IG Heat of Formation = -9.66X10+7 J/kmol. Heat of fusion at melting point = 6.477X10+6 J/kmol;Freezing point = -140.14 °C;Henry's Law constant = 7.26X10-3 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.00X10-11 cu cm/molec-sec at 25 °C

Refractive Index

Index of refraction: 1.4363 at 20 °C/D

Rotatable Bond Count

UN Number

2347

Vapor Density

3.11 (Air = 1)

Vapor Pressure

80.70 mmHg;80.71 mm Hg at 25 °C /Extrapolated/

XLogP3

1.8

MSDS