CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | clear liquid |
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Boiling Point | 198.00 °C. @ 760.00 mm Hg |
Solubility | insoluble in water; soluble in ethanol and heptane |
Density | 0.975-0.980 |
Refractive Index | 1.479-1.489 |
Kovats Retention Index | 1094 1096 1096 1096 1096 1095 1095 1095 1095 |
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 |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
Molecular Weight | 134.24 g/mol |
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XLogP3 | 1.5 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 4 |
Exact Mass | 134.07653624 g/mol |
Monoisotopic Mass | 134.07653624 g/mol |
Topological Polar Surface Area | 21.2 Ų |
Heavy Atom Count | 8 |
Formal Charge | 0 |
Complexity | 47.8 |
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-mercaptohexanol is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.