(Z)-3-hexen-1-al
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IUPAC name :(Z)-hex-3-enal
InChI :InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
InChIKey :GXANMBISFKBPEX-ARJAWSKDBM
SMILES :CC\C=C/CC=O
cas number :6789-80-6
% from :90.00% to 98.00%
(EINECS) number :229-854-4
beilstein number :1720171
fema number :2561
coe number :2008
jecfa number :316
fl. number :05.075
molar refractivity :30.09 ± 0.3 cm3
parachor :266.9 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :25.7 ± 3.0 dyne/cm
density :0.828 ± 0.06 g/cm3
polarizability :11.92 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 98.1430000
formula :C6 H10 O
NMR Predictor :Predict
 
 
IUPAC name :(E)-hex-3-enal
InChI :InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
InChIKey :GXANMBISFKBPEX-ONEGZZNKBB
SMILES :CC\C=C\CC=O
cas number :69112-21-6
% from :2.00% to 8.00%
(EINECS) number :273-874-6
beilstein number :1720172
fema number :3923
fl. number :05.151
molar refractivity :30.09 ± 0.3 cm3
parachor :266.9 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :25.7 ± 3.0 dyne/cm
density :0.828 ± 0.06 g/cm3
polarizability :11.92 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 98.1430000
formula :C6 H10 O
NMR Predictor :Predict
 
 
IUPAC name :hex-3-enal
InChI :InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChIKey :GXANMBISFKBPEX-UHFFFAOYAU
SMILES :CCC=CCC=O
cas number :4440-65-7
(EINECS) number :224-659-0
fema number :3923
coe number :5192
jecfa number :1271
fl. number :05.192
molar refractivity :30.09 ± 0.3 cm3
parachor :266.9 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :25.7 ± 3.0 dyne/cm
density :0.828 ± 0.06 g/cm3
polarizability :11.92 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 98.1430000
formula :C6 H10 O
NMR Predictor :Predict
 
 
export tariff code :3302.90.0050
fda reg :unspecified
Suppliers :
Bedoukian Research :cis-3-HEXEN-1-AL (50% IN TRIACETIN)
≥92.0%, Kosher
Odor:  powerful green, grassy, apple-like
Bedoukian Research :cis-3-HEXEN-1-AL (NEAT)
≥92.5%, Kosher
Odor:  powerful, green, grassy apple-like
Penta :cis-3-hexen-1-al
50% in triacetin
Sigma-Aldrich-SAFC :cis-3-Hexenal
50% in triacetin, Kosher, FG
Odor:  apple; grape; lilac; orange; floral; pear; pineapple; strawberry; green; vegetable
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in dipropylene glycol.  		green fatty grassy weedy fruity apple
odor sample from :Bedoukian Research, Inc.
substantivity :240  Hour(s)
properties :
appearence :colorless clear liquid
assay : 92.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97600 to 0.98600 @ 25.00 °C.
pounds per gallon - calc. : 8.121 to 8.205
refractive index :1.42700 to 1.43500 @ 20.00 °C.
boiling point : 20.00 °C. @ 0.20 mm Hg
vapor pressure :8.00000 mm/Hg @ 20.00 °C.
flash point : 111.00  °F.  TCC  ( 43.89 °C. )
logP (o/w) : 1.58
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
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) :
  Gavage-Rat   [sex: M/F]  1560.00  mg/kg
(Palanker & Lewis, 1979)

Dermal Toxicity(LD50) :
  Skin-Rabbit  3700.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :4.10 (μg/capita/day)
 
recommendation for (Z)-3-hexen-1-al usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for (Z)-3-hexen-1-al 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
EPA Chem. Sub. Inventory : Yes
WISER :UN 1207
 
WGK Germany :1
 
 
 
 (Z)-hex-3-enal
(EINECS) number :229-854-4
RTECS :MP5940000 for 6789-80-6
chemidplus :006789806
EPA Substance Registry Services :6789-80-6
 
 
 (E)-hex-3-enal
(EINECS) number :273-874-6
chemidplus :069112216
EPA Substance Registry Services :69112-21-6
 
 
 hex-3-enal
(EINECS) number :224-659-0
chemidplus :004440657
EPA Substance Registry Services :4440-65-7
references :
 (Z)-hex-3-enal
fl. number :05.075
jecfa number :316
NIST Chemistry WebBook :884534059
pubchem :165812
 (E)-hex-3-enal
fl. number :05.151
NIST Chemistry WebBook :1371770745
pubchem :188802
 hex-3-enal
fl. number :05.192
jecfa number :1271
pubchem :684778
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1990)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(Z)-hex-3-en-1-al
(Z)-hex-3-enal
cis-3-hexen-1-al
(Z)-3-hexenal
cis-3-hexenal
(Z)-beta,gamma-hexylenic aldehyde
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 ascorbic acid
 bark carbaldehyde
 butyl heptanoate
sec-butyl-3-methyl but-2-ene thioate
 cinnamyl isovalerate
 dibutyl sulfide
 diethyl malonate
3,7-dimethyl-6-octenoic acid
 ethyl (E)-2-decenoate
 ethyl 2-methyl butyrate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
2-ethyl pyridine
3-(2-furyl) acrolein
 green acetate
(Z)-3-hepten-1-ol
3-hepten-2-one
2-heptenoic acid
 heptyl heptanoate
 hexanal dihexyl acetal
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexenoic acid
 hexyl 2-butenoate
 hexyl acetate
 lilac acetaldehyde
 litsea cubeba oil
 marigold pot absolute
 methyl 2-methyl butyrate
3-(methyl thio) hexanal
2-methyl-2-penten-1-al
4-methyl-2-penten-1-al
 mimosa absolute
(E,E)-3,5-octadien-2-one
 phenoxyethyl isobutyrate
 propylene acetal
3,5,5-trimethyl hexanol
(odor and/or flavor) used in :
 apple
 banana
 bean
 berry
 blackberry
 currant red currant
 grape
 grass
 green
 hyacinth jacinthe
 leaf
 leek
 lilac lilas syringa
 pea green pea
 plum
 strawberry leaf
 tea green tea
 tomato leaf
 trassi
natural occurrence in :
apple
banana 469 ppm
blackberry
grape
data pageguava fruit headspace reunion @ 2.00%
data pagelallemantia peltata (l.) fisch. et mey. oil turkey @ 8.30%
leek
mint
potato chip
raspberry
strawberry
tea
tomato 1063 ppm
trassi cooked trassi



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