2-sec-butyl thiazole
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IUPAC name :2-butan-2-yl-1,3-thiazole
InChI :InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
InChIKey :MHJSWOZJMPIGJQ-UHFFFAOYAF
SMILES :CCC(C)C1=NC=CS1
cas number :18277-27-5
(EINECS) number :242-154-3
fema number :3372
coe number :11598
jecfa number :1033
fl. number :15.022
molar refractivity :41.54 ± 0.3 cm3
parachor :339.4 ± 4.0 cm3
index of refraction :1.510 ± 0.02
surface tension :35.8 ± 3.0 dyne/cm
density :1.018 ± 0.06 g/cm3
polarizability :16.47 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3-AA : 2.50
molecular weight : 141.2339400 (IUPAC)
formula :C7 H11 N S
NMR Predictor :Predict
 
 
IUPAC name :2-[(2R)-butan-2-yl]-1,3-thiazole
InChI :InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
InChIKey :MHJSWOZJMPIGJQ-ZCFIWIBFBE
SMILES :CC[C@@H](C)C1=NC=CS1
cas number :18277-27-5  (R)
molar refractivity :41.54 ± 0.3 cm3
parachor :339.4 ± 4.0 cm3
index of refraction :1.510 ± 0.02
surface tension :35.8 ± 3.0 dyne/cm
density :1.018 ± 0.06 g/cm3
polarizability :16.47 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3-AA : 2.50
molecular weight : 141.2339400 (IUPAC)
formula :C7 H11 N S
NMR Predictor :Predict
 
 
IUPAC name :2-[(2S)-butan-2-yl]-1,3-thiazole
InChI :InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKey :MHJSWOZJMPIGJQ-LURJTMIEBC
SMILES :CC[C@H](C)C1=NC=CS1
cas number :18277-27-5  (S)
molar refractivity :41.54 ± 0.3 cm3
parachor :339.4 ± 4.0 cm3
index of refraction :1.510 ± 0.02
surface tension :35.8 ± 3.0 dyne/cm
density :1.018 ± 0.06 g/cm3
polarizability :16.47 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3-AA : 2.50
molecular weight : 141.2339400 (IUPAC)
formula :C7 H11 N S
NMR Predictor :Predict
 
 
export tariff code :2934.10.0000
fda reg :unspecified
Suppliers :
Endeavour :2-sec-Butylthiazole
98%
Nanjing :2-sec-butylthiazole
Penta :2-(1-methylpropyl) thiazole
Sigma-Aldrich-SAFC :2-(1-Methylpropyl)thiazole
≥98%, Kosher
Treatt :2-(1-Methylpropyl) thiazole
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  		raw green herbal
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00100 @ 25.00 °C.
refractive index :1.49500 @ 20.00 °C.
boiling point : 174.00 to 175.00 °C. @ 760.00 mm Hg
vapor pressure :1.47000 mm/Hg @ 25.00 °C.
flash point : 139.00  °F.  TCC  ( 59.44 °C. )
logP (o/w) : 2.51
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 24/25 - Avoid contact with skin and eyes.
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) :0.024 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
 
recommendation for 2-sec-butyl thiazole usage levels up to :
  0.0500 % in the fragrance concentrate.
recommendation for 2-sec-butyl thiazole usage levels up to :
  1.0000 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
WISER :UN 1993
 
WGK Germany :3
 
 
 
 2-butan-2-yl-1,3-thiazole
(EINECS) number :242-154-3
chemidplus :018277275
EPA Substance Registry Services :18277-27-5
 2-[(2R)-butan-2-yl]-1,3-thiazole
 2-[(2S)-butan-2-yl]-1,3-thiazole
references :
 2-butan-2-yl-1,3-thiazole
fl. number :15.022
jecfa number :1033
NIST Chemistry WebBook :2754300279
pubchem :204625
 2-[(2R)-butan-2-yl]-1,3-thiazole
pubchem :39321689
 2-[(2S)-butan-2-yl]-1,3-thiazole
pubchem :36888668
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-butan-2-yl-1,3-thiazole
2-(sec-butyl)-thiazole
2-sec-butylthiazole
2-(1-methyl propyl) thiazole
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
6-acetoxydihydrotheaspirane
alpha-amyl cinnamyl formate
 basil absolute sweet
isobutyl angelate
isobutyl heptanoate
isobutyl methyl ketone
isobutyl quinoline
2-isobutyl thiazole
4-butyl thiazole
 cajuput oil vietnam
alpha-campholenic aldehyde
 chamomile oil
 cinnamyl formate
(-)-cubenol
 cuminaldehyde
isocyclogeraniol
 dihydrorose oxide
2,5-dihydroxy-1,4-dithiane
 dill weed oil
 dill weed oil cuba
 dill weed oil reunion
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl formate
 dimethyl sulfide
2,4-dimethyl-3-cyclohexene-1-methanol
 dipentene terpene hydrocarbon byproducts
 ethyl 4-pentenoate
 ethyl methyl mercaptopropionate
 ethyl methyl sulfide
 fig leaf absolute
 geranium oil africa
 geranium oil egypt
 geranium thiazole
 heptanal
 heptanol
1-hepten-3-ol
 herbal cyclohexane
 herbal dioxane
 herbal heptane
(E,E)-2,4-hexadien-1-ol
3-hexen-1-al
(E)-4-hexen-1-ol
(Z)-4-hexen-1-ol
3-hexen-1-yl 2-methyl butyrate
 hop absolute
 hop oil
 ivy leaf absolute
 linalyl formate
 linalyl octanoate
 marigold oil mexico
 methional
 methyl 3-(methyl thio) propionate
S-methyl methioninium chloride
 methyl propyl disulfide
 methyl thiol isovalerate
(E)-6-methyl-3-hepten-2-one
 mistletoe absolute
 neryl formate
 nonisyl formate
(E)-2-octen-1-al
3-octen-1-yl acetate
 origanum oil
 origanum oil turkey
(E)-2-penten-1-al
2-pentyl cyclopentanone
 perillaldehyde
isophytol
 potato butanone
2-propyl thiazole
isopulegol
 reseda absolute
 rose pyran
 seaweed absolute
 tagete flower oil rwanda
 tagete oil
 tagete oil CO2 extract
 theaspirane
alpha-thujene
 thyme absolute
 timber dioxolane
 treemoss absolute
 tricyclodecyl acetate
 tropical indene
 viridiflorol
 wormwood oil
(odor and/or flavor) used in :
 green
 herbal
 tomato
natural occurrence in :
tomato



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