CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | clear liquid |
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Boiling Point | 186.00 °C. @ 760.00 mm Hg |
Solubility | insoluble in water; soluble in ethanol and heptane |
Density | 0.991-0.996 |
Refractive Index | 1.462-1.472 |
Kovats Retention Index | 1227 |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. |
COMPUTED DESCRIPTORS
Molecular Weight | 176.28 g/mol |
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XLogP3 | 2.1 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 6 |
Exact Mass | 176.08710092 g/mol |
Monoisotopic Mass | 176.08710092 g/mol |
Topological Polar Surface Area | 27.3 Ų |
Heavy Atom Count | 11 |
Formal Charge | 0 |
Complexity | 115 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It is functionally related to a 3-mercaptohexanol.