13679-85-1
Product Name:
Dihydro-2-methyl-3(2H)-thiophenone
Formula:
C5H8OS
Synonyms:
blackberry thiophenone
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Solubility | insoluble in water; soluble in alcohol, fats |
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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 |
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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 |
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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.