alpha-methylene citronellal
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IUPAC name :3,7-dimethyl-2-methylideneoct-6-enal
InChI :InChI=1/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3
InChIKey :FAGYGFPZNTYLAO-UHFFFAOYAW
SMILES :CC(CCC=C(C)C)C(=C)C=O
cas number :22418-66-2
(EINECS) number :244-981-5
molar refractivity :52.62 ± 0.3 cm3
parachor :444.6 ± 4.0 cm3
index of refraction :1.449 ± 0.02
surface tension :26.4 ± 3.0 dyne/cm
density :0.847 ± 0.06 g/cm3
polarizability :20.86 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 166.2600200 (IUPAC)
formula :C11 H18 O
NMR Predictor :Predict
 
 
export tariff code :2912.19.0000
fda reg :unspecified
Suppliers :
IFF :Bergamal
John D. Walsh :Bergamal
Penta :alpha-methylene citronellal
organoleptics :
odor type :citrus
odor strength :medium
odor description:
at 100.00 %.  		petitgrain bergamot citrus fresh green woody
Luebke, William tgsc, (1988)
odor sample from :International Flavors & Fragrances Inc.
substantivity :6 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 90.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86700 to 0.87500 @ 25.00 °C.
pounds per gallon - calc. : 7.214 to 7.281
specific gravity :0.86800 to 0.87600 @ 20.00 °C.
pounds per gallon - calc. : 7.231 to 7.298
refractive index :1.46200 to 1.46800 @ 20.00 °C.
flash point : 181.00  °F.  TCC  ( 82.78 °C. )
logP (o/w) : 3.94
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for alpha-methylene citronellal fragrance usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for alpha-methylene citronellal flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
3,7-dimethyl-2-methylideneoct-6-enal
(EINECS) number :244-981-5
chemidplus :022418662
EPA Substance Registry Services :22418-66-2
references :
Leffingwell :chirality
 
3,7-dimethyl-2-methylideneoct-6-enal
pubchem :667526
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
 bergamal
3,7-dimethyl-2-methylideneoct-6-enal
3,7-dimethyl-2-methylene oct-6-enal
3,7-dimethyl-2-methylene octa-6-enal
3,7-dimethyl-2-methylene-6-octen-1-al
3,7-dimethyl-2-methylene-6-octenal
alpha-methylene citronellal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 apple ketalFL/FR
 bergamot acetoacetateFR
 bergamot mint oilFR
 bergamot oil bergaptene freeFL/FR
 bergoxaneFR
 bicyclogermacrene 
 bigarade oxideFR
 bois de rose oilFL/FR
 bornyl salicylateFR
 butyl anthranilateFL/FR
beta-cadinene 
alpha-campholenic aldehydeFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl formateFL/FR
 coranolFR
 cubeb oilFL/FR
 cuminyl acetateFL/FR
isocyclogeraniolFR
 dihydrolinaloolFL/FR
 dihydromyrcenyl acetateFR
3,6-dimethyl-3-octanolFL/FR
 elemi oilFL/FR
alpha-elemolFL/FR
 ethyl ethyl anthranilateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl methyl anthranilateFL/FR
isoeugenyl formateFL/FR
 farneseneFL/FR
 fresh nitrileFR
 galbanum oilFL/FR
 galbanum oleoresinFL
 galbanum resinoidFR
 heptanolFL/FR
 herbal careneFR
(E)-2-hexen-1-yl salicylateFR
 ho leaf oilFR
 ho wood oilFR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 lime oil distilled terpenelessFL/FR
 linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 linalyl anthranilateFL/FR
 linalyl benzoateFL/FR
 linalyl butyrateFL/FR
 linalyl formateFL/FR
 linalyl isobutyrateFL/FR
 linalyl isovalerateFL/FR
 linalyl propionateFL/FR
para-methyl hydratropaldehydeFL/FR
 myrcenyl acetateFL/FR
 neroli ketoneFL/FR
 nerolidyl isobutyrateFR
 neryl isovalerateFL/FR
(Z)-6-nonen-1-alFL/FR
 oakmoss absoluteFL/FR
 ocimen-1-yl acetateFR
 octanal propylene glycol acetalFL/FR
2-octanolFL/FR
3-octyl acetateFL/FR
 octyl phenyl acetateFL/FR
 orange leaf absoluteFL/FR
 orangeflower water absoluteFL/FR
 peanut oxazoleFL
 petitgrain cedrat oilFL/FR
 petitgrain combava oilCS
 petitgrain heptaneFR
 terpineol acetateFR
 terpinyl isobutyrateFL/FR
alpha-terpinyl methyl etherFL/FR
 terpinyl propionateFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydrolinalyl acetateFR
 tricyclo(5.2.1.02,6)dec-3-enyl acetateFR
 valerian absoluteFL/FR
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR
potential uses :
 aldehydic
 bergamot
 citrus
 clary sage
 dry
 green
 lemon
 magnolia
 mandarin
 orange
 orange bitter orange
 petitgrain
 verbena verveine
 woody
natural occurrence in :    note
 not found in nature  

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