2,4-hexadien-1-ol
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IUPAC name :hexa-2,4-dien-1-ol
InChI :InChI=1/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
InChIKey :MEIRRNXMZYDVDW-UHFFFAOYAH
SMILES :CC=CC=CCO
cas number :111-28-4
(EINECS) number :203-853-9
fema number :3922
coe number :2162
jecfa number :1174
fl. number :02.162
molar refractivity :31.49 ± 0.3 cm3
parachor :262.0 ± 4.0 cm3
index of refraction :1.472 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.873 ± 0.06 g/cm3
polarizability :12.48 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 98.1430000
formula :C6 H10 O
NMR Predictor :Predict
 
 
export tariff code :2916.19.4000
fda reg :unspecified

Suppliers :
Bedoukian Research :2,4-HEXADIEN-1-OL (SORBIC ALCOHOL)
≥98.0%, Kosher
Odor:  fresh green, pineapple herbal
Penta :2,4-hexadien-1-ol

organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
musty green sweet marzipan almond nutty

properties :
appearence :colorless solid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88000 to 0.90000 @ 25.00 °C.
pounds per gallon - calc. : 7.322 to 7.489
refractive index :1.49000 to 1.51000 @ 20.00 °C.
melting point : 24.00 to 33.00 °C. @ 760.00 mm Hg
boiling point : 90.00 °C. @ 20.00 mm Hg
boiling point : 179.00 to 180.00 °C. @ 760.00 mm Hg
vapor pressure :0.02430 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 160.00  °F.  TCC  ( 71.11 °C. )
logP (o/w) : 1.39

safety :
most important hazard(s) :Xn - Harmful.
  R 21 - Harmful in contact with skin.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 - Wear suitable protective clothing.
S 36/39 - Wear suitable clothing and eye/face protection.
Oral Toxicity(LD50) :
  Oral-Rat    2140.00  ul/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  1010.00  ul/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.40 (μg/capita/day)
 
recommendation for 2,4-hexadien-1-ol 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 : 19. Update in publication number(s) : 20
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 1.000006.00000
beverages(alcoholic) : 0.500001.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : 2.000004.00000
confectionery froastings : 0.100001.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 2.000004.00000
fruit ices : --
gelatins / puddings : 0.700002.00000
granulated sugar : 0.073000.07300
gravies : 0.300003.00000
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : 1.000002.00000
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.100000.50000
snack foods : 0.400000.40000
soft candy : 1.000002.00000
soups : 0.130000.13000
sugar substitutes : --
sweet sauces : --

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
Cancer Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 hexa-2,4-dien-1-ol
(EINECS) number :203-853-9
chemidplus :000111284
EPA Substance Registry Services :111-28-4

references :
 hexa-2,4-dien-1-ol
fl. number :02.162
jecfa number :1174
NIST Chemistry WebBook :111284
pubchem :29226843

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 hexa-2,4-dien-1-ol
2,4-hexadienol
1-hydroxy-2,4-hexadiene
 mimoril
 sorbic alcohol
 sorbinic alcohol
 sorbyl alcohol

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetophenone
 acetyl acetaldehyde dimethyl acetal
2-acetyl furan
 acetyl propionyl
2-acetyl pyrazine
3-acetyl pyridine
2-acetyl pyrrole
 acetyl pyrroline
2-acetyl thiazole
2-acetyl-2-thiazoline
5-acetyl-2,3-dihydro-1,4-thiazine
3-acetyl-2,5-dimethyl furan
2-acetyl-3-ethyl pyrazine
2-acetyl-3-methyl pyrazine
2-acetyl-3,5-dimethyl pyrazine
2-acetyl-5-methyl furan
 allyl 2-ethyl butyrate
isoamyl nonanoate
alpha-angelica lactone
ortho-anisaldehyde
 benzaldehyde
 benzaldehyde / methyl anthranilate schiff's base
 benzaldehyde dimethyl acetal
 benzaldehyde glycrol acetal
2-benzofuran carboxaldehyde
 benzothiazole
 bornyl isobutyrate
 boronia butenal
 bread thiophene
2-sec-butyl-3-methoxypyrazine
 butyramide
 butyroin
 cherry laurel oil
 chocolate pyrazine A
 chocolate pyrazine B
 cocoa pyrazine
3,6-cocoa pyrazine
 coconut absolute
 coffee furanone
 coumane
 coumarin
para-cresyl laurate
 cyclamen aldehyde
 cyclohexyl cinnamate
 cyclohexyl methyl pyrazine
(E,E)-2,4-decadien-1-al
 dibenzyl ketone
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
2,5-diethyl-4-methyl thiazole
 difurfuryl ether
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dihydroxyacetophenone
2,4-dimethyl benzaldehyde
 dimethyl dihydrocyclopentapyrazine
2,3-dimethyl pyrazine
2,5-dimethyl pyrazine
2,6-dimethyl pyridine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
2,5-dimethyl thiophene
4,5-dimethyl-2-ethyl-3-thiazoline
2,4-dimethyl-5-vinyl thiazole
2-ethoxythiazole
 ethyl 2-hydroxy-2-methyl butyrate
4-ethyl benzaldehyde
2-ethyl pyrazine
1-ethyl-2-acetyl pyrrole
5-ethyl-2-methyl pyridine
5-ethyl-2-thiophene carboxaldehyde
2-ethyl-3-methoxypyrazine
2-ethyl-3,5(6)-dimethyl pyrazine mixture
2-ethyl-4-methyl thiazole
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 filbert heptenone
 filbert pyrazine
 furfural
 furfuryl thioacetate
3-(2-furyl) acrolein
 geranyl crotonate
 hazelnut pyrazine
gamma-heptalactone
2-heptyl furan
3,4-hexane dione
2-hexen-1-al
 hexyl pivalate
2-hexyl-5 or 6-keto-1,4-dioxane
4-hydroxybenzoic acid
 maraniol
 menthofuran
2-methoxy-3-methyl pyrazine
2'-methoxyacetophenone
2-methoxypyrazine
 methyl 2-(methyl thio) acetate
2'-methyl acetophenone
2-methyl anisole
para-methyl anisole
 methyl benzoate
2-methyl butyraldehyde
 methyl heptenone
 methyl phenyl acetate
2-methyl pyrazine
2-methyl quinoxaline
5-methyl quinoxaline
4-methyl salicylaldehyde
4-methyl thiazole
2-methyl thio-3,5 or 6-methyl pyrazine
2-(methyl thio) acetaldehyde
 methyl valerate
3-methyl-2-buten-1-al
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-propyl pyrazine
2-methyl-3,(5 or 6)-ethoxypyrazine
2-methyl-5-isopropyl pyrazine
(E,E)-2,4-nonadien-1-al
(E,Z)-2,6-nonadien-1-yl acetate
 nutty cyclohexenone
 nutty quinoxaline
 nutty thiazole
 octyl 2-methyl butyrate
 peanut dithiazine
 peanut oxazole
 phenyl acetaldehyde diethyl acetal
 phenyl acetaldehyde diisobutyl acetal
 phenyl pyruvic acid
 popcorn pyrimidine
 powdery ketone
 propionaldehyde
2-propionyl thiazole
2-propionyl-2-thiazoline
 propyl benzoate
isopropyl pyrazine
2-propyl pyridine
 saffron pyranone
 shoyu pyrazine
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate
 tetrahydrofurfuryl butyrate
2,3,5,6-tetramethyl pyrazine
 tobacco butenal
 tolualdehyde glyceryl acetal
 tonka bean absolute
 tonka bean resinoid
2,4,5-trimethyl oxazole
2,3,5-trimethyl pyrazine
 tropical thiazole
 valeraldehyde
 valeraldehyde dibutyl acetal
 valeraldehyde propylene glycol acetal
2-vinyl pyrazine
 vinyl sulfurol
 whiskey lactone

(odor and/or flavor) used in :
 almond
 apple
 asparagus
 fresh
 green
 herbal
 kiwi
 mango
 nut
 pear
 pineapple

natural occurrence in :
asparagus
naranjilla fruit



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