3-hexen-1-al
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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 (IUPAC)
formula :C6 H10 O
NMR Predictor :Predict
 
 
export tariff code :3302.90.0050
fda reg :unspecified
Suppliers :
Bedoukian Research :3-HEXENAL MIXTURE (50% IN TRIACETIN)
≥80.0% (sum of isomers), Kosher
Odor:  A powerful green, grassy, apple-like odor with vegetable connotations
Used in a wide variety of fragrances to complement a fresh outdoors scent.
Flavor:  green
Used in both fruit and vegetable flavors for a green note with natural connotations.
Penta :3-hexenal
(50% in triacetin) (cis,trans mixture)
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		leafy green stem tomato melon apple
odor description:
at 1.00 %.  		Sharp penetrating leafy green, vegetative stemmy with unripe tomato, melon and tropical nuances
Mosciano, Gerard P&F 25, No. 5, 72, (2000)
taste description:
at 1.00 - 10.00 ppm.  		Strong, aromatic green, with waxy vegatative green melon and tomato nuances. And a hint of cinnamon spice
Mosciano, Gerard P&F 25, No. 5, 72, (2000)
properties :
appearence :colorless clear liquid
assay : 80.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97000 to 0.98000 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.155
refractive index :1.42500 to 1.43500 @ 20.00 °C.
boiling point : 57.00 °C. @ 28.00 mm Hg
boiling point : 127.00 to 128.00 °C. @ 760.00 mm Hg
vapor pressure :11.20000 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 135.00  °F.  TCC  ( 57.22 °C. )
logP (o/w) : 1.73
safety :
Oral Toxicity(LD50) : 
  Oral-Rat    3000.00  mg/kg

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :24.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :53.00 (μg/capita/day)
 
recommendation for 3-hexen-1-al fragrance usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for 3-hexen-1-al flavor 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
WISER :UN 1989
 
WGK Germany :2
 
 
 
 
hex-3-enal
(EINECS) number :224-659-0
chemidplus :004440657
EPA Substance Registry Services :4440-65-7
references :
 
hex-3-enal
fl. number :05.192
jecfa number :1271
NIST Chemistry WebBook :4440657
pubchem :684778
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 hex-3-enal
(Z+E)-3-hexen-1-al
3-hexen-1-al
trans+cis-3-hexen-1-al
(Z+E)-3-hexenal
3-hexenal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde butyl phenethyl acetalFL/FR
 acetaldehyde di-(Z)-3-hexen-1-yl acetalFL/FR
 acetaldehyde ethyl phenethyl acetalFL/FR
 allyl anthranilateFL/FR
 allyl octanoateFL/FR
2-isobutyl thiazoleFL/FR
neocyclocitralFR
2,5-dihydroxy-1,4-dithianeFL
 dimethyl sulfideFL
 diphenyl oxideFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl methyl sulfideFL
 galbanum oil terpenelessFL/FR
 galbanum oleoresinFL
 geranium absoluteFL/FR
 geranium thiazoleFL/FR
1-hepten-3-olFL/FR
 heptyl cinnamateFL/FR
 herbal heptaneFR
(E)-2-hexen-1-alFL
2-hexen-1-alFL
(E)-2-hexen-1-olFL/FR
(E)-4-hexen-1-olFL
(Z)-2-hexen-1-olFL/FR
(Z)-4-hexen-1-olFL/FR
2-hexen-1-olFL/FR
3-hexen-1-olFL/FR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
 hexyl heptanoateFL/FR
 leaf acetalFL/FR
 leafy acetalFL/FR
 leafy oximeFR
 mango thiolFL/FR
 melon carboxaldehydeFR
 melon valerateFL/FR
 methionalFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl heptine carbonateFL/FR
S-methyl methioninium chloride 
 methyl propyl disulfideFL
 methyl thiol isovalerateFL
3-methyl-3-pentanolFL
2,4-nonadien-1-olFL/FR
(E,Z)-2,6-nonadien-1-yl acetateFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(Z)-3-nonen-1-olFL/FR
 nonyl acetateFL/FR
 octanal dimethyl acetalFL/FR
(E)-2-octen-1-alFL/FR
(Z)-2-octen-1-al 
(Z)-5-octen-1-yl propionateFL/FR
(E)-2-penten-1-alFL/FR
 petitgrain combava oilCS
3-phenyl propionaldehydeFL/FR
 plectranthus glandulosus hook f. leaf oil cameroon 
 potato butanoneFL
 propyl 2,4-decadienoateFL/FR
 propyl hexanoateFL/FR
isopropyl phenyl propionaldehydeFR
isopulegyl formateFL/FR
 rose butanoateFL/FR
 rose leaf absoluteFL/FR
 rosemary oleoresinFL/FR
 styralyl acetateFL/FR
 tropical oxathianeFL/FR
 watermelon ketoneFR
potential uses :
 apple
 banana
 celery
 feyoa
 ginger
 green
 guava
 mandarin
 melon
 raspberry
 strawberry
 tomato
 tropical
natural occurrence in :    note
 apple  
 banana  
 beer  
 butter  
 feyoa fruit  
 ginger S
 guava S
 mandarin juice  
 melon  
 pepper sweet pepper  
 raspberry  
 strawberry S
 tomato  

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