methyl citronellate
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IUPAC name :methyl 3,7-dimethyloct-6-enoate
InChI :InChI=1/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
InChIKey :ZFLPOPCZMXGUOJ-UHFFFAOYAL
SMILES :CC(CCC=C(C)C)CC(=O)OC
cas number :2270-60-2
(EINECS) number :218-874-9
fema number :3361
coe number :10781
jecfa number :354
fl. number :09.517
molar refractivity :54.64 ± 0.3 cm3
parachor :475.2 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :27.5 ± 3.0 dyne/cm
density :0.888 ± 0.06 g/cm3
polarizability :21.66 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 184.2753000 (IUPAC)
formula :C11 H20 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Fontarome :METHYL CITRONELLATE
Odor:  Wine-like, green, fruity, brandy-like
Penta :methyl-3,7-dimethyl-6-octenoate
organoleptics :
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		sweet geranium floral waxy fruity apple brandy
odor description³ :
at 1.00 %.  		Sweet geranium floral and waxy, with winey and fruity nuances
taste description³ :
at 1.00 - 25.00 ppm.  		Floral with rosy bergamot and geranium notes, waxy and soapy, cognac and winey nuances
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89700 to 0.90700 @ 25.00 °C.
pounds per gallon - calc. : 7.464 to 7.547
refractive index :1.43700 to 1.44300 @ 20.00 °C.
boiling point : 216.00 °C. @ 760.00 mm Hg
boiling point : 78.00 °C. @ 3.00 mm Hg
flash point : 169.00  °F.  TCC  ( 76.11 °C. )
logP (o/w) : 3.82
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.13 (μg/capita/day)
Category :flavor and fragrance agents
 
recommendation for methyl citronellate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for methyl citronellate flavor usage levels up to :
  25.0000 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
 
 
 
 
methyl 3,7-dimethyloct-6-enoate
(EINECS) number :218-874-9
chemidplus :002270602
EPA Substance Registry Services :2270-60-2
references :
 
methyl 3,7-dimethyloct-6-enoate
fl. number :09.517
jecfa number :354
NIST Chemistry WebBook :3016815893
pubchem :197556
other :
reference : Mosciano, Gerard P&F 26, No. 2, 40, (2001)³
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3,7-dimethyl-6-octenoic acid methyl ester
 methyl 3,7-dimethyl oct-6-enoate
 methyl 3,7-dimethyl-6-octenoate
 methyl 3,7-dimethyloct-6-enoate
 methyl rhodinolate
soluble in :
 alcohol
 dipropylene glycol
 water, very slightly
insoluble in :
 water
potential blenders :    note
 allyl nonanoateFL/FR
isoamyl acetoacetateFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 benzaldehyde dimethyl acetalFL/FR
 benzophenoneFL/FR
 benzyl laurateFL/FR
 butyl acetoacetateFL/FR
isobutyl acetoacetateFL/FR
isobutyl alcoholFL/FR
 butyl angelateFL/FR
 butyl anthranilateFL/FR
isobutyl decanoateFL/FR
 butyl formateFL/FR
 butyl hexanoateFL/FR
 butyl laurateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
laevo-citronellolFL/FR
 citronellyl isobutyrateFL/FR
 citronellyl nitrileFR
 citronellyl oxyacetaldehydeFL/FR
(E)-citronellyl tiglateFL/FR
 clary sage concreteFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
 cyclohexyl ethyl alcoholFL/FR
 cyclohexyl propanolFR
(E,Z)-2,4-decadien-1-al 
9-decen-1-alFL/FR
 dibutyl sulfideFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl sebacateFL/FR
 dihydrorose oxideFR
 dimethyl anthranilateFL/FR
 diphenyl methaneFL/FR
 diphenyl oxideFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl laurateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 fig crotonateFR
 floral pyranFR
 geranium cyclohexaneFL/FR
 geranium dihydropyranFR
 geranium nitrileFR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 geranium pyranFR
 geranium thiazoleFL/FR
 geranyl acetoacetateFL/FR
 geranyl hexanoateFL/FR
 geranyl nonanoateCS
 geranyl tiglateFL/FR
 heptanalFL/FR
 heptyl formateFL/FR
 hexadecanolFL/FR
2-hexanolFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
 hexyl 2-furoateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl nonanoateFL/FR
 hexyl phenyl acetateFL/FR
 lily absoluteFR
 mandarine undecenalFL/FR
 methyl decanoateFL/FR
 methyl heptanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl laurateFL/FR
 methyl nonanoateFL
2-methyl-1-butanolFL/FR
 musk acetateFR
(Z)-nerolidol 
3-nonanon-1-yl acetateFL/FR
 octyl isobutyrateFL/FR
 opoponax oilFL/FR
 opoponax resinoidFR
2-pentanoneFL/FR
 peony acetonitrileFR
 phenethyl hexanoateFL/FR
 phenethyl pivalateFL/FR
 phenethyl senecioateFL/FR
 phenyl acetaldehyde digeranyl acetalFR
 propyl heptanoateFL/FR
 rhodinyl propionateFL/FR
 rose oilFL/FR
(Z)-rose oxideFL/FR
laevo-rose oxideFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
 undecanalFL/FR
(Z)-8-undecen-1-alFR
10-undecen-1-olFL/FR
 waxy aldehydeFR
potential uses :
 apple
 apricot
 bergamot
 citrus
 cognac
 pear
 rose tea rose
 wine
natural occurrence in :    note
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