(E)-citronellyl tiglate
Suppliers  organoleptics  properties  safety  references  cosmetics    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate
InChI :InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+
InChIKey :UCFQYMKLDPWFHZ-MKMNVTDBBY
SMILES :C/C=C(\C)/C(=O)OCCC(C)CCC=C(C)C
cas number :24717-85-9
(EINECS) number :246-426-2
fema number :4295
jecfa number :1823
fl. number :09.340
molar refractivity :73.07 ± 0.3 cm3
parachor :617.8 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :28.7 ± 3.0 dyne/cm
density :0.893 ± 0.06 g/cm3
polarizability :28.96 ± 0.5 10-24cm3
XlogP : 5.00
XlogP3-AA : 5.00
molecular weight : 238.3657400 (IUPAC)
formula :C15 H26 O2
NMR Predictor :Predict
 
 
IUPAC name :3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
InChI :InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-
InChIKey :UCFQYMKLDPWFHZ-NSIKDUERBO
SMILES :C/C=C(/C)\C(=O)OCCC(C)CCC=C(C)C
cas number :84254-89-7
(EINECS) number :282-535-1
molar refractivity :73.07 ± 0.3 cm3
parachor :617.8 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :28.7 ± 3.0 dyne/cm
density :0.893 ± 0.06 g/cm3
polarizability :28.96 ± 0.5 10-24cm3
XlogP : 5.00
XlogP3-AA : 5.00
molecular weight : 238.3657400 (IUPAC)
formula :C15 H26 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Bedoukian Research :CITRONELLYL TIGLATE
≥95.0%, Kosher
Odor:  leafy, rose, geranium
Used in rose, tuberose and geranium topnote complexes.
Flavor:  green
Good for some of the greener fruits like bananas and some apples; could also be used as a tomato modifier.
Inoue :CITRONELLYL TIGLATE S
Organica Aromatics :CITRONELLYL TIGLATE
NLT 95%(sum of isomers)
Odor:  Sweet rosy, fruity and floral
Gives fruity, floral character to the formulation. Goes well for sweet fruity flavors. The ester finds increasing use in perfumery, not only in artificial geranium, but widely in cosmetic rose fragrances, in lavender bouquet, oriental bases etc.
Penta :citronellyl tiglate
SAFC Global® :Citronellyl tiglate
≥96%, mixture of isomers, Kosher
Odor:  fruity; rose
Symrise :Citronellyl tiglate
Odor:  very natural leafy-rosy, deep and slightly floral-balsamic
Takasago :l-Citronellyl Tiglate
≥89% as Citronellyl tiglate
Odor:  Rosy-floral
Used in geranium/rose accords, but also in herbaceous and honey fragrances.
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		rose fruity floral geranium leafy tea
Luebke, William tgsc, (1988)
odor sample from :Bedoukian Research, Inc.
substantivity :24  Hour(s)
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   sum of isomers
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 :1.46000 to 1.46900 @ 20.00 °C.
boiling point : 144.00 to 145.00 °C. @ 9.00 mm Hg
boiling point : 95.00 °C. @ 0.10 mm Hg
vapor pressure :0.00360 mm/Hg @ 20.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.97
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
Human experience : 8% in petrolatum produced no irritation or sensitization in humans.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for (E)-citronellyl tiglate fragrance usage levels up to :
  9.0000 % in the fragrance concentrate.
 
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 : 23
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 5.0000025.00000
fish products : 2.0000010.00000
frozen dairy : 7.0000035.00000
fruit ices : 10.0000050.00000
gelatins / puddings : --
granulated sugar : --
gravies : 20.00000110.00000
hard candy : --
imitation dairy : 7.0000035.00000
instant coffee / tea : --
jams / jellies : 20.00000110.00000
meat products : 2.0000010.00000
milk products : 7.0000035.00000
nut products : --
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : --
soft candy : --
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate
(EINECS) number :246-426-2
chemidplus :024717859
EPA Substance Registry Services :24717-85-9
 
 
 
3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
(EINECS) number :282-535-1
chemidplus :84254-89-7
EPA Substance Registry Services :84254-89-7
references :
 
3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate
fl. number :09.340
jecfa number :1823
pubchem :667331
 
3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
NIST Chemistry WebBook :430119433
pubchem :10515423
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 citronellyl (E)-2-methyl-2-butenoate
 citronellyl trans-2-methyl-2-butenoate
(E)-citronellyl-trans-2-methyl-2-butenoate
(E)-dihydrogeranyl tiglate
(E)-3,7-dimethyl-6-octenyl-2-methyl crotonate
(2E)-3,7-dimethyl-6-octenyl-2-methyl-2-butenoic acid ester
3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate
(2E)-2-methyl-2-butenoic acid 3,7-dimethyl-6-octenyl ester
(E)-2-methyl-2-butenoic acid 3,7-dimethyl-6-octenyl ester
Similar Products:    note
 allyl tiglate
 amyl tiglate
isoamyl tiglate
 benzyl methyl tiglate
 benzyl tiglate
 butyl tiglate
isobutyl tiglate
 cinnamyl tiglate
(E)-ethyl tiglate
 geranyl methyl tiglate
 geranyl tiglate
(Z)-3-hexen-1-yl tiglate
 hexyl tiglate
 methyl tiglate
3-octyl tiglate
 phenethyl tiglate
 propyl tiglate
isopropyl tiglate
soluble in :
 alcohol
insoluble in :
 water
stability :
 antiperspirants
 detergent
 fabric softener
 soap
potential blenders :    note
 allyl isononylateFR
para-anisyl alcoholFL/FR
 benzyl isobutyrateFL/FR
 butyl angelateFL/FR
 cassis buteneoneFL/FR
 citronellal diisotridecyl acetalFR
laevo-citronellolFL/FR
 citronellyl acetateFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl isobutyrateFL/FR
beta-damascenoneFL/FR
delta-damasconeFL/FR
 dibutyl sulfideFL/FR
 dihydrorose oxideFR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl octanyl acetateFL/FR
 diphenyl oxideFL/FR
 ethyl linalyl acetateFR
 ethyl nonanoateFL/FR
 ethyl ortho-anisateFL/FR
(E)-ethyl tiglateFL/FR
 floral pyranFR
 geraniolFL/FR
 geranium cyclohexaneFL/FR
 geranium dihydropyranFR
 geranium nitrileFR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 geranium thiazoleFL/FR
 geranyl butyrateFL/FR
 geranyl hexanoateFL/FR
 geranyl isobutyrateFL/FR
 geranyl nonanoateCS
 geranyl octanoateFL/FR
 geranyl propionateFL/FR
 geranyl tiglateFL/FR
 geranyl valerateFL/FR
2-heptyl tetrahydrofuranFR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl formateFL/FR
 methyl 10-undecenalFL/FR
 methyl citronellateFL/FR
 octyl formateFL/FR
 peony acetonitrileFR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
 phenethyl propionateFL/FR
 phenethyl valerateFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl propionateFL/FR
 rose acetateFR
 santalyl butyrateFL/FR
potential uses :
 balsam
 geranium
 green
 rose
 rose wild rose
 tobacco tabac tabaco
 tuberose tubereuse
natural occurrence in :    note
data pagegeranium leaf oil india @ 1.40% S
data pagegeranium oil rwanda @ 0.14% S
data pagegeranium petiole oil india @ 3.93% S
data pagegeranium stem oil india @ 1.88% S

information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 03/10/2010