blackberry thiophenone
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IUPAC Name - 2-methylthiolan-3-one
InChI - InChI=1/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChIKey - YMZZPMVKABUEBL-UHFFFAOYAA
SMILES - CC1C(=O)CCS1
CAS Number : 13679-85-1
(EINECS) Number :237-183-3
FEMA Number :3512
COE Number :11601
Molar Refractivity :31.44 ± 0.3 cm3 (est)
Parachor :256.1 ± 6.0 cm3 (est)
Index of Refraction :1.512 ± 0.02 (est)
Surface Tension :35.8 ± 3.0 dyne/cm (est)
Density :1.109 ± 0.06 g/cm3 (est)
Polarizability :12.46 ± 0.5 10-24cm3 (est)
XlogP : 0.50 (est)
XlogP3-AA : 0.80 (est)
Molecular Weight : 116.1814200 (IUPAC) (PT) (112)
Formula :C5 H8 O S
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : 499
Fl@vouring Number : 15.023
FDA Mainterm : 2-METHYLTETRAHYDROTHIOPHEN-3-ONE.
Suppliers :
Givaudan :2-methyltetrahydrothiophen-3-one
≥98%, NI, Kosher
Odor:  Sulphur,Fruity,Berry
This chemical is originally found in blackcurrant juice.
Nanjing :2-Methyltetrahydrothiophen-3-one
orders in chinese.
Penta :2-methyltetrahydrothiophen-3-one
SAFC Global® :2-Methyltetrahydrothiophen-3-one
≥97%
TCI AMERICA :2-Methyl-3-tetrahydrothiophenone
>97.0%(GC)
Vigon :Methyl-2 Tetrahydrothiophen-3-one Pure
Odor:  Sulphur,Fruity,Berry
Vigon :Methyl-2 Tetrahydrothiophen-3-one
10% in Vegetable Oil
Organoleptics :
Odor Type :sulfurous
Odor Strength :high ,
recommend smelling in a 0.10 % solution or less
Odor Description:
at 0.10 % in dipropylene glycol.  		sulfur fruity berry
Properties :
Appearence :colorless to dark yellow clear liquid
Food Chemicals Codex Listed :No
Flash Ppoint : 160.00  °F.  TCC  ( 71.11 °C. )
logP (o/w) : 0.20
Safety :
Most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
Safety in Use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :12.00 (μg/capita/day)
Structure Class :II
 
Recommendation for blackberry thiophenone fragrance usage levels up to :
  0.1000 % in the fragrance concentrate.
Recommendation for blackberry thiophenone flavor usage levels up to :
  10.0000 ppm in the flavor.
Safety References :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
2-methylthiolan-3-one
(EINECS) Number :237-183-3
Chemidplus :013679851
EPA Substance Registry Services :13679-85-1
References :
 
2-methylthiolan-3-one
NIST Chemistry WebBook :3083872964
Pubchem :198053
Flavornet :13679-85-1
Other :
VCF-Online: VCF Volatile Compounds in Food
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
Synonyms :
 dihydro-2-methyl thiophen-3(2H)-one
 dihydro-2-methyl-3(2H)-thiophenone
4,5-dihydro-2-methyl-3(2H)-thiophenone
2-methyl tetrahydrothiophen-3-one
2-(methyl thio) lan-3-one
2-methyl thiolan-3-one
2-methyl-3-oxotetrahydrothiophene
2-methyl-4,5-dihydro-3,2H-thiophenone
2-methyl-4,5-dihydro-3(2H)-thiophenone
2-(methylthio) lan-3-one
2-methylthiolan-3-one
Soluble in :
 alcohol
 fats
Insoluble in :
 water
Potential Blenders :    note
 allyl tiglateFL
 ambrette seed absoluteFL/FR
 ambrettolideFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 buchu mercaptanFL/FR
 butyl hexanoateFL/FR
 cassis buteneoneFL/FR
 citronellyl isovalerateFL/FR
(Z)-beta-damasconeFL/FR
alpha-damasconeFL/FR
delta-damasconeFL/FR
 davana oilFL/FR
 diosphenolFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
 ethyl methyl-para-tolyl glycidateFL/FR
 furfuryl isovalerateFL
 heliotropyl isobutyrateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 juniper carboxaldehydeFR
 maltyl isobutyrateFL/FR
 menthone-8-thioacetateFL
dextro,laevo-menthyl acetateFL/FR
4-methoxy-2-methyl butane thiolFL
 methyl 2-methyl valerateFL/FR
4-methyl 4-mercaptopentan-2-one 1% solutionFL/FR
 methyl furfuryl disulfideFL
 methyl ortho-anisateFL/FR
 nerolin fragarolFL/FR
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 osmanthus absoluteFL/FR
isopropenyl acetateFL/FR
 propyl formateFL/FR
 rose carboxylateFR
 styralyl butyrateFL/FR
 thiogeraniolFL/FR
 vanilla carboxylateFL/FR
Potential Uses :
 berryFR
 chickenFL
 coconutFR
 currant blackFR
Natural Occurrence in :    note
 currant black currant juice S


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