34300-94-2
Product Name:
3-MERCAPTO-3-METHYLBUTANOL
Formula:
C5H12OS
Synonyms:
3-Mercapto-3-methylbutanol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Boiling Point | 186.00 °C. @ 730.00 mm Hg |
|---|---|
| Solubility | soluble in water at 10 g/l at 20�C, white petrolatum at <100 g/kg at 20�C, acetone and 95% ethanol at 20�C |
| Density | 0.989 (20°) |
| Refractive Index | 1.480-1.490 |
| Kovats Retention Index | 938 944 944 944 944 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H318:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 120.22 g/mol |
|---|---|
| XLogP3 | 0.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 120.06088618 g/mol |
| Monoisotopic Mass | 120.06088618 g/mol |
| Topological Polar Surface Area | 21.2 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 52 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-methyl-3-sulfanylbutan-1-ol is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has a role as a plant metabolite and a mammalian metabolite. It is an alkanethiol, a primary alcohol and a volatile organic compound.