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13679-85-1

13679-85-1 Structure

13679-85-1 Structure
IdentificationMore
[Name]

Dihydro-2-methyl-3(2H)-thiophenone
[CAS]

13679-85-1
[Synonyms]

2-METHYL-3-OXOTETRAHYDROTHIOPHENE
2-METHYL-3-TETRAHYDROTHIOPHENONE
2-METHYLTETRAHYDROTHIOPHEN-3-ONE
2-METHYL TETRAHYDROTHIOPHENE-3-ONE
FEMA 3512
2-Methyl-3-thiolanone
2-Methyldihydro-3(2H)-thiophenone
2-Methylthiolan-3-one
2-methytetrahydrothiophen-3-one
3(2H)-Thiophenone, dihydro-2-methyl-
4,5-dihydro-2-methyl-3(2H)-thiophenone
4,5-dihydro-2-methylthiophen-3(2H)-one
dihydro-2-methyl-3(2h)-thiophenon
Dihydro-2-methyl-3(2H)-thiophenone
Dihydro-3(2H)-thiophenone, 2-methyl
Thiolan-3-one, 2-methyl
Thiolan-3-thiol, 2-methyl
Thiophen-3(2H)-one, dihydro-2-methyl
dihydro-2-methylthiophen-3(2H)-one
methyldihydrothiophenone,2-methyldihydro-3(2H)-thiophenone,2-methyltetrahydrothiophen-3-one
[EINECS(EC#)]

237-183-3
[Molecular Formula]

C5H8OS
[MDL Number]

MFCD00078280
[Molecular Weight]

116.18
[MOL File]

13679-85-1.mol
Chemical PropertiesBack Directory
[Boiling point ]

82 °C28 mm Hg(lit.)
[density ]

1.119 g/mL at 25 °C(lit.)
[FEMA ]

3512
[refractive index ]

n20/D 1.508(lit.)
[Fp ]

160 °F
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

clear liquid
[color ]

Colorless to Light orange to Yellow
[Odor]

at 0.10 % in dipropylene glycol. sulfur fruity berry
[biological source]

synthetic
[Odor Type]

sulfurous
[JECFA Number]

499
[BRN ]

106443
[Major Application]

flavors and fragrances
[InChI]

1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
[InChIKey]

YMZZPMVKABUEBL-UHFFFAOYSA-N
[SMILES]

CC1SCCC1=O
[LogP]

0.20
[CAS DataBase Reference]

13679-85-1(CAS DataBase Reference)
[NIST Chemistry Reference]

3(2H)-thiophenone, dihydro-2-methyl-(13679-85-1)
[EPA Substance Registry System]

13679-85-1(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[WGK Germany ]

3
[TSCA ]

Yes
[HS Code ]

29309090
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Hazard InformationBack Directory
[Chemical Properties]

Light yellow liquid
[Occurrence]

Reported found in beer, coffee, corn, roasted peanuts, cooked beef and pork, malt whiskey, grape wines, tea, strawberry and bilberry wine, butter and malt
[Uses]

2-Methyltetrahydrothiophen-3-one is a dually substituted thiophene with butter and balsamic organoleptic qualities.
[Definition]

ChEBI: 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.
[Aroma threshold values]

Aroma characteristics at 1.0%: pungent, alliaceous, coffee with a gasoline nuance
[Taste threshold values]

Taste characteristics at 5 ppm: horseradish and onion with a slight bite and a milky nuance
Spectrum DetailBack Directory
[Spectrum Detail]

Dihydro-2-methyl-3(2H)-thiophenone(13679-85-1)MS
Dihydro-2-methyl-3(2H)-thiophenone(13679-85-1)1HNMR
Dihydro-2-methyl-3(2H)-thiophenone(13679-85-1)13CNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

2-Methyltetrahydrothiophen-3-one, 97%(13679-85-1)
[Sigma Aldrich]

13679-85-1(sigmaaldrich)
[TCI AMERICA]

2-Methyl-3-tetrahydrothiophenone,>97.0%(GC)(13679-85-1)
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