2,3-epoxyheptanal
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IUPAC name :(2S,3R)-3-butyloxirane-2-carbaldehyde
InChI :InChI=1/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m1/s1
InChIKey :JSGLRFSEKUNPRD-RNFRBKRXBD
SMILES :CCCC[C@@H]1[C@H](O1)C=O
cas number :58936-30-4
fema number :4658
molar refractivity :36.03 ± 0.3 cm3
parachor :303.2 ± 4.0 cm3
index of refraction :1.505 ± 0.02
surface tension :38.8 ± 3.0 dyne/cm
density :1.055 ± 0.06 g/cm3
polarizability :14.28 ± 0.5 10-24cm3
XlogP : 1.70
XlogP3-AA : 1.30
molecular weight : 128.1689800 (IUPAC)
formula :C7 H12 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :2,3-Epoxyheptanal
Frutarom :2,3-EPOXYHEPTANAL
≥94.00% (sum of isomers), Kosher
Odor:  Citrus, Fatty
Suggested Uses: Citrus Fruits, Ghee, Tropical Fruits
organoleptics :
odor type :citrus
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		citrus fatty
properties :
appearence :colorless to pale yellow clear liquid
assay : 94.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.93800 to 0.94800 @ 20.00 °C.
pounds per gallon - calc. : 7.814 to 7.898
refractive index :1.42700 to 1.43700 @ 20.00 °C.
boiling point : 60.00 °C. @ 9.00 mm Hg
flash point : 154.00  °F.  TCC  ( 67.78 °C. )
logP (o/w) : 0.95
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 :
Category :flavoring agents
 
recommendation for 2,3-epoxyheptanal fragrance usage levels up to :
 not for fragrance use.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 24
 average usual ppmaverage maximum ppm
baked goods : 0.100001.00000
beverages(nonalcoholic) : 0.001000.10000
beverages(alcoholic) : --
breakfast cereal : --
cheese : 0.100001.00000
chewing gum : --
condiments / relishes : 0.100001.00000
confectionery froastings : --
egg products : --
fats / oils : 0.100001.00000
fish products : 0.100001.00000
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : 0.100001.00000
jams / jellies : --
meat products : 0.100001.00000
milk products : 0.100001.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 1.0000010.00000
snack foods : 0.100001.00000
soft candy : --
soups : 0.100001.00000
sugar substitutes : --
sweet sauces : 0.100001.00000
safety references :
EPI System :view
 
WGK Germany :2
 
 
 
 
(2S,3R)-3-butyloxirane-2-carbaldehyde
chemidplus :58936-30-4
EPA Substance Registry Services :58936-30-4
references :
 
(2S,3R)-3-butyloxirane-2-carbaldehyde
NIST Chemistry WebBook :58936304
pubchem :10545440
other :
synonyms :
3-butyl oxirane carboxaldehyde
(2S,3R)-3-butyloxirane-2-carbaldehyde
soluble in :
 alcohol
insoluble in :
 water
stability :
potential blenders :    note
isoamyl 3-methyl thiopropionateFL
isoamyl propionateFL/FR
 buchu mercaptanFL/FR
 cassis pentanoneFL/FR
 citronellyl acetateFL/FR
2,4-decadien-1-alFL/FR
 decanoic acidFL/FR
4-decen-1-alFL/FR
(E,E)-2,4-dodecadien-1-alFL
11-dodecenoic acidFL
2,3-epoxydecanalFL
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 3-octenoateFL
 geranyl methyl tiglate 
 green hexanalFL/FR
 heptanal dimethyl acetalFL/FR
 maltyl isobutyrateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl thiomethyl butyrateFL
2-octen-4-oneFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
 propyl isobutyrateFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
10-undecen-2-oneFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
 viridiflorolFL/FR
potential uses :
 citrus
 fruit tropical fruit
 cheese ghee cheese
natural occurrence in :    note
 not found in nature  

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