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
jecfa number :499
fl. number :15.023
molar refractivity :31.44 ± 0.3 cm3
parachor :256.1 ± 6.0 cm3
index of refraction :1.512 ± 0.02
surface tension :35.8 ± 3.0 dyne/cm
density :1.109 ± 0.06 g/cm3
polarizability :12.46 ± 0.5 10-24cm3
XlogP : 0.50
XlogP3-AA : 0.80
molecular weight : 116.1814200 (IUPAC)
formula :C5 H8 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Givaudan :2-methyltetrahydrothiophen-3-one
≥98%, NI, Kosher
Odor:  Sulphur,Fruity,Berry
Nanjing :2-Methyltetrahydrothiophen-3-one
Penta :2-methyltetrahydrothiophen-3-one
Sigma-Aldrich-SAFC :2-Methyltetrahydrothiophen-3-one
≥97%
TCI AMERICA :2-Methyl-3-tetrahydrothiophenone
>97.0%(GC)
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
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.95800 to 0.97000 @ 25.00 °C.
pounds per gallon - calc. : 7.972 to 8.071
refractive index :1.51000 to 1.52000 @ 20.00 °C.
boiling point : 82.00 °C. @ 28.00 mm Hg
boiling point : 64.00 to 65.00 °C. @ 11.00 mm Hg
flash point : 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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :12.00 (μg/capita/day)
 
recommendation for blackberry thiophenone usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for blackberry thiophenone 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
fl. number :15.023
jecfa number :499
NIST Chemistry WebBook :3083872964
pubchem :198053

other :
VCF-Online: VCF Volatile Compounds in Food
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

(odor and/or flavor) blends with :
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
3-benzyl-4-heptanone
 berry hexanoate
 buchu mercaptan
 butyl hexanoate
 cassis buteneone
 citronellyl isovalerate
(Z)-beta-damascone
alpha-damascone
delta-damascone
 davana oil
 dimethyl salicylate
 diosphenol
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 3-oxohexanoate
 ethyl methyl-para-tolyl glycidate
 furfuryl isovalerate
 heliotropyl isobutyrate
(Z)-3-hexen-1-yl 2-methyl butyrate
beta-ionone
beta-ionone epoxide
 juniper carboxaldehyde
 maltyl isobutyrate
 menthone-8-thioacetate
dextro,laevo-menthyl acetate
4-methoxy-2-methyl butane thiol
 methyl 2-methyl valerate
4-methyl 4-mercaptopentan-2-one 1% in pg
 methyl furfuryl disulfide
 nerolin fragarol
3-nonen-2-one
(E)-2-octen-1-yl butyrate
(E)-2-octen-4-ol
 osmanthus absolute
isopropenyl acetate
 propyl formate
 rose carboxylate
 styralyl butyrate
 thiogeraniol
 vanilla carboxylate

(odor and/or flavor) used in :
 berry
 chicken
 coconut
 currant black currant

natural occurrence in :
currant black currant juice



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Html Last modified 11/15/2009