cumin acetaldehyde
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IUPAC name :2-(4-propan-2-ylphenyl)acetaldehyde
InChI :InChI=1/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
InChIKey :FSKGFRBHGXIDSA-UHFFFAOYAC
SMILES :CC(C)C1=CC=C(C=C1)CC=O
cas number :4395-92-0
(EINECS) number :224-522-5
beilstein number :2246668
fema number :2954
coe number :132
jecfa number :1024
fl. number :05.044
molar refractivity :50.17 ± 0.3 cm3
parachor :407.7 ± 4.0 cm3
index of refraction :1.503 ± 0.02
surface tension :33.3 ± 3.0 dyne/cm
density :0.956 ± 0.06 g/cm3
polarizability :19.89 ± 0.5 10-24cm3
XlogP : 3.30
XlogP3-AA : 2.40
molecular weight : 162.2282600 (IUPAC)
formula :C11 H14 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Need This Molecule?:You can contact the Chemical Sources Association and ask the Sourceress.
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		earthy fern aldehydic cumin green cortex
Luebke, William tgsc, (1984)
odor sample from :International Flavors & Fragrances Inc.
substantivity :256  Hour(s)
properties :
appearence :colorless clear oily liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.96500 to 0.97500 @ 25.00 °C.
pounds per gallon - calc. : 8.030 to 8.113
refractive index :1.51500 to 1.52500 @ 20.00 °C.
boiling point : 230.00 to 243.00 °C. @ 760.00 mm Hg
vapor pressure :0.02000 mm/Hg @ 20.00 °C.
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 3.12
safety :
most important hazard(s) :Xi - Irritant
  R 22 - Harmful if swallowed.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    1400.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 533, 1979.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 533, 1979.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.061 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
Structure Class :I
 
recommendation for cumin acetaldehyde fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for cumin acetaldehyde flavor usage levels up to :
  0.5000 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
 
WGK Germany :3
 
 
 
 
2-(4-propan-2-ylphenyl)acetaldehyde
(EINECS) number :224-522-5
chemidplus :004395920
EPA Substance Registry Services :4395-92-0
references :
 
2-(4-propan-2-ylphenyl)acetaldehyde
fl. number :05.044
jecfa number :1024
pubchem :197623
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
RIFM :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cortexal
 cumin acetaldehyde
homocumin aldehyde
 cuminic acetaldehyde
 cumyl acetaldehyde
para-cymene-7-carboxaldehyde
4-(1-methyl ethyl) benzene acetaldehyde
2-(4-propan-2-ylphenyl)acetaldehyde
4-isopropyl phenyl acetaldehyde
para-isopropyl phenyl acetaldehyde
Similar Products:    note
para-anisyl acetaldehyde
 cuminyl acetaldehyde
 lilac acetaldehyde
 mercaptoacetaldehyde
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenoxyacetaldehyde 50% in peomosa
 phenyl acetaldehyde
 pinoacetaldehyde
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
stability :
 alkalis
potential blenders :    note
 allyl nonanoateFL/FR
 amyl formateFL/FR
 anisyl propanal / methyl anthranilate schiff's baseFR
 benzyl disulfideFL
 bornyl formateFL/FR
2-isobutyl thiazoleFL/FR
 carrot seed oilFL/FR
 carrot seed oil spainFR
 celery ketoneFL/FR
 celery undeceneFR
(E)-cinnamyl nitrileFR
 coriander leaf oilFL/FR
 cumin carbinolFR
 cumin oleoresinFL
 cumin seed absoluteFL/FR
 cumin seed oilFL/FR
 cuminaldehydeFL/FR
 cuminyl alcoholFL/FR
 cuminyl nitrileFR
isocyclocitralFL/FR
2-cyclohexyl cyclohexanoneCS
 dihydrocarvyl acetateFL/FR
 dimethyl benzyl carbinolFL/FR
2,4-dimethyl cyclohexyl methyl acetateFR
 fern absolute 
 geranium absoluteFL/FR
 green carbaldehydeFR
delta-heptalactoneFL/FR
3-hexen-1-alFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl cinnamate 
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
3,6-ivy carbaldehydeFL/FR
 ivy dioxolaneFR
 leafy oximeFR
 lilyallFR
 linalool oxideFL/FR
 narcissus absoluteFR
1-nonen-3-olFL/FR
 nonisyl acetateFR
 ocean propanal / methyl anthranilate schiff's baseFR
 octane nitrileFR
1-octen-3-olFL/FR
 octyl acetateFL/FR
 octyl isobutyrateFL/FR
 orangeflower absoluteFL/FR
2-pentyl cyclopentanoneFR
2-pentyl furanFL/FR
 perillaldehydeFL/FR
 phenethyl acetalFR
 phenoxyacetaldehyde 50% in benzyl alcoholFR
 phenyl acetaldehyde diisobutyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
 propyl cinnamateFL/FR
isopropyl phenyl acetateFL/FR
isopropyl quinolineFR
4-isopropyl-2-cyclohexenoneFL/FR
 propylene glycol acetone ketalFL
 rose absoluteFL/FR
laevo-rose oxideFL/FR
 savory oil summerFL/FR
 savory oil winterFL
 tetrahydrocitralFL/FR
(±)-1,2,5,6-tetrahydrocuminic acidFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 tropical trithianeFL/FR
potential uses :
 arrack
 bark
 cortex
 cucumber
 earth humus
 fern fougere
 foliage
 grass green grass
 green
 leaf
 lemon
 lettuce
 melon watermelon muskmelon cantaloupe
 orange
 privet
 stem
 woodruff asperula
natural occurrence in :    note
 not found in nature  

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