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13679-85-1

13679-85-1 structural image
Product Name: Dihydro-2-methyl-3(2H)-thiophenone
Formula: C5H8OS
Synonyms: blackberry thiophenone
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CHEMICAL AND PHYSICAL PROPERTIES

Solubility insoluble in water; soluble in alcohol, fats
Density 0.958-0.970
Refractive Index 1.510-1.520
Kovats Retention Index 947 952 951 956 949 958 947 952 947

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements 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.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
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 116.18 g/mol
XLogP3 0.8
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 0
Exact Mass 116.02958605 g/mol
Monoisotopic Mass 116.02958605 g/mol
Topological Polar Surface Area 42.4 Ų
Heavy Atom Count 7
Formal Charge 0
Complexity 90.1
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

2-methylthiolan-3-one is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.