propylene glycol acetone ketal
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IUPAC name :2,2,4-trimethyl-1,3-dioxolane
InChI :InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
InChIKey :ALTFLAPROMVXNX-UHFFFAOYAF
SMILES :CC1COC(O1)(C)C
cas number :1193-11-9
(EINECS) number :214-766-0
fema number :3441
coe number :11423
jecfa number :929
fl. number :06.098
molar refractivity :31.07 ± 0.3 cm3
parachor :291.7 ± 4.0 cm3
index of refraction :1.396 ± 0.02
surface tension :25.9 ± 3.0 dyne/cm
density :0.899 ± 0.06 g/cm3
polarizability :12.31 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
BioActivity Analysis :124217
NMR Predictor :Predict
 
 
IUPAC name :(4R)-2,2,4-trimethyl-1,3-dioxolane
InChI :InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3/t5-/m1/s1
InChIKey :ALTFLAPROMVXNX-RXMQYKEDBD
SMILES :C[C@@H]1COC(O1)(C)C
cas number :1193-11-9  (R)
molar refractivity :31.07 ± 0.3 cm3
parachor :291.7 ± 4.0 cm3
index of refraction :1.396 ± 0.02
surface tension :25.9 ± 3.0 dyne/cm
density :0.899 ± 0.06 g/cm3
polarizability :12.31 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
NMR Predictor :Predict
 
 
IUPAC name :(4S)-2,2,4-trimethyl-1,3-dioxolane
InChI :InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3/t5-/m0/s1
InChIKey :ALTFLAPROMVXNX-YFKPBYRVBL
SMILES :C[C@H]1COC(O1)(C)C
cas number :1193-11-9  (S)
molar refractivity :31.07 ± 0.3 cm3
parachor :291.7 ± 4.0 cm3
index of refraction :1.396 ± 0.02
surface tension :25.9 ± 3.0 dyne/cm
density :0.899 ± 0.06 g/cm3
polarizability :12.31 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 116.1582800 (IUPAC)
formula :C6 H12 O2
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :unspecified
Suppliers :
Endeavour :2,2,4-Trimethyl-1,3-dioxolane
98%
Fontarome :2,2,4-TRIMETHYL 1,3 DIOXOLANE
Odor:  Fruity green
Penta :2,2,4-trimethyl-1,3-dioxacyclopentane
Tokyo Chemical Industry :2,2,4-Trimethyl-1,3-dioxolane
>98.0%(GC)
Treatt :2,2,4-Trimethyl-1,3-dioxolane
Acetone PG acetal
organoleptics :
odor type :vegetable
odor strength :medium
odor description:
at 100.00 %.  		earthy green vegetable raw potato
odor description³ :
Earthy, green, vegetative, musty, raw Potato and tomato
taste description³ :
at 25.00 ppm.  		Green, earthy, vegetative and musty with tomato and potato nuances
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89900 to 0.90500 @ 25.00 °C.
pounds per gallon - calc. : 7.481 to 7.531
refractive index :1.39300 to 1.39800 @ 20.00 °C.
boiling point : 98.00 to 99.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 66.00  °F.  TCC  ( 18.89 °C. )
logP (o/w) : 0.80
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 33 - Take precautionary measures against static discharge.
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) :0.24 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.20 (μg/capita/day)
Structure Class :III
 
recommendation for propylene glycol acetone ketal fragrance usage levels up to :
 not for fragrance use.
recommendation for propylene glycol acetone ketal flavor usage levels up to :
  4.0000 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 1091
 
WGK Germany :1
 
 
 
 
2,2,4-trimethyl-1,3-dioxolane
(EINECS) number :214-766-0
chemidplus :001193119
EPA Substance Registry Services :1193-11-9
dtp/nci :87545
 
(4R)-2,2,4-trimethyl-1,3-dioxolane
 
(4S)-2,2,4-trimethyl-1,3-dioxolane
references :
 
2,2,4-trimethyl-1,3-dioxolane
fl. number :06.098
jecfa number :929
NIST Chemistry WebBook :1193119
pubchem :203682
 
(4R)-2,2,4-trimethyl-1,3-dioxolane
pubchem :43599180
 
(4S)-2,2,4-trimethyl-1,3-dioxolane
pubchem :43594801
other :
reference : Mosciano, Gerard P&F 21, No. 3, 51, (1996)³
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetone propylene glycol acetal
2,2,4-trimethyl-1,3-dioxacyclopentane
2,2,4-trimethyl-1,3-dioxolane
2,2,4-trimethyl-1,3-oxacyclopentane
soluble in :
 alcohol
 water, 111000 mg/L @ 18C
potential blenders :
2-acetyl-3-ethyl pyrazineFL
 amyl formateFL/FR
 benzyl disulfideFL
 bornyl formateFL/FR
 cocoa hexenalFL/FR
3,6-cocoa pyrazineFL
 dihydroxyacetophenoneFL/FR
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL
2-ethyl-4,5-dimethyl oxazoleFL
2-ethyl-6-methyl pyrazineFL
 fern absoluteFR
 geranium absoluteFL/FR
 grapefruit menthaneFL/FR
 green pea pyrazineFL
delta-heptalactoneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
(E)-4-hexen-1-alFL/FR
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 linalool oxideFL/FR
3-mercapto-2-pentanoneFL
 methionalFL
2-methoxy-3-propyl pyrazineFL
 methyl 2-(methyl thio) acetateFL
 methyl benzyl disulfideFL
2-methyl thiazoleFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
dextro,laevo-3-(methyl thio) butanoneFL
3-(methyl thio) hexanolFL
3-(5-methyl-2-furyl) butanalFL
(Z)-6-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nutty pyrazineFL
2,4-octadien-1-alFL/FR
2-octen-1-olFL/FR
1-octen-3-olFL/FR
 octyl acetateFL/FR
 octyl isobutyrateFL/FR
1-penten-3-olFL
2-pentyl furanFL/FR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
 potato butanoneFL
 potato butyraldehydeFL
2-propyl pyrazineFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
3-tetrahydrothiophenoneFL
 tropical thiazoleFL
 tropical trithianeFL
potential uses :
 coffee
 earth humus
 green
 loganberry dewberry
 potato
 tomato
 vegetable
natural occurrence in :
 cowberry  
 lingonberry  
 tomato  



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