geranic acid
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IUPAC name :3,7-dimethylocta-2,6-dienoic acid
InChI :InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)
InChIKey :ZHYZQXUYZJNEHD-UHFFFAOYAS
SMILES :CC(=CCCC(=CC(=O)O)C)C
cas number :459-80-3
(EINECS) number :207-299-9
beilstein number :1763804
fema number :4121
coe number :10094
jecfa number :1825
fl. number :08.081
molar refractivity :49.74 ± 0.3 cm3
parachor :418.5 ± 4.0 cm3
index of refraction :1.480 ± 0.02
surface tension :32.6 ± 3.0 dyne/cm
density :0.960 ± 0.06 g/cm3
polarizability :19.71 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 168.2328400
formula :C10 H16 O2
BioActivity Analysis :132362
NMR Predictor :Predict
 
 
IUPAC name :(2E)-3,7-dimethylocta-2,6-dienoic acid
InChI :InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKey :ZHYZQXUYZJNEHD-VQHVLOKHBQ
SMILES :CC(=CCC/C(=C/C(=O)O)/C)C
cas number :4698-08-2
% from :49.40%
molar refractivity :49.74 ± 0.3 cm3
parachor :418.5 ± 4.0 cm3
index of refraction :1.480 ± 0.02
surface tension :32.6 ± 3.0 dyne/cm
density :0.960 ± 0.06 g/cm3
polarizability :19.71 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 168.2328400
formula :C10 H16 O2
NMR Predictor :Predict
 
 
IUPAC name :(2Z)-3,7-dimethylocta-2,6-dienoic acid
InChI :InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
InChIKey :ZHYZQXUYZJNEHD-CLFYSBASBI
SMILES :CC(=CCC/C(=C\C(=O)O)/C)C
cas number :4613-38-1
% from :45.60%
molar refractivity :49.74 ± 0.3 cm3
parachor :418.5 ± 4.0 cm3
index of refraction :1.480 ± 0.02
surface tension :32.6 ± 3.0 dyne/cm
density :0.960 ± 0.06 g/cm3
polarizability :19.71 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 168.2328400
formula :C10 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Bedoukian Research :GERANIC ACID
≥90.0% (sum of isomers), Kosher
Odor:  Green, floral, weedy, woody notes.
Fontarome :GERANIC ACID
Odor:  Green, floral note with wood undertones
Penta :geranic acid
Sigma-Aldrich-SAFC :Geranic acid
technical grade, 85%
Odor:  lemon; rose; woody; wine-like
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in propylene glycol.  		dry weedy acidic green moldy feet woody
odor sample from :Sigma-Aldrich Inc.
taste description² :at 25.00 ppm in water.  
dry weedy musty green woody
substantivity :272 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear oily liquid
assay : 85.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.95200 to 0.95800 @ 25.00 °C.
pounds per gallon - calc. : 7.922 to 7.972
refractive index :1.47900 to 1.48900 @ 20.00 °C.
boiling point : 250.00 °C. @ 760.00 mm Hg
boiling point : 149.00 to 151.00 °C. @ 18.00 mm Hg
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 3.46
safety :
most important hazard(s) :Xn - Harmful.
  R 21 - Harmful in contact with skin.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
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 - Wear suitable protective clothing and gloves.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    3700.00  mg/kg

Oral-Mouse    4000.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  1750.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for geranic acid usage levels up to :
  1.0000 % 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 : 22
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : 3.0000015.00000
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 3.0000015.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 2.0000010.00000
fish products : 2.0000010.00000
frozen dairy : 3.0000015.00000
fruit ices : 3.0000015.00000
gelatins / puddings : 5.0000025.00000
granulated sugar : --
gravies : 15.0000075.00000
hard candy : --
imitation dairy : 3.0000015.00000
instant coffee / tea : --
jams / jellies : 5.0000025.00000
meat products : 2.0000010.00000
milk products : 3.0000015.00000
nut products : --
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 2.0000010.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : 10.0000050.00000
soft candy : --
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
safety references :
EPI System :view
Cancer Citations :Search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 3,7-dimethylocta-2,6-dienoic acid
(EINECS) number :207-299-9
RTECS :RG5380000 for 459-80-3
chemidplus :459-80-3
EPA Substance Registry Services :459-80-3
dtp/nci :229335
 
 
 (2E)-3,7-dimethylocta-2,6-dienoic acid
chemidplus :004698082
EPA Substance Registry Services :4698-08-2
 
 
 (2Z)-3,7-dimethylocta-2,6-dienoic acid
chemidplus :4613-38-1
EPA Substance Registry Services :4613-38-1
references :
 3,7-dimethylocta-2,6-dienoic acid
fl. number :08.081
jecfa number :1825
pubchem :132362
 (2E)-3,7-dimethylocta-2,6-dienoic acid
NIST Chemistry WebBook :2976879768
pubchem :684806
 (2Z)-3,7-dimethylocta-2,6-dienoic acid
NIST Chemistry WebBook :4613381
pubchem :39342196
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (2006)¹
reference : Luebke, William tgsc, (2006)²
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 decaprenoic acid
3,7-dimethyl 2,6-octadienoic acid
3,7-dimethyl octa-2,6-dienoic acid
3,7-dimethylocta-2,6-dienoic acid
 neric acid
soluble in :
 alcohol
 propylene glycol
insoluble in :
 water
(odor and/or flavor) blends with :
 apple ketal
alpha-benzylidene methional
 bergoxane
 bicyclogermacrene
 birch bud oil
 bornyl salicylate
beta-cadinene
alpha-campholenic aldehyde
 cassie absolute
 cassie concrete
 citronella oil java
 clary sage oil
isocyclogeraniol
isodihydrolavandulal
 elemi oil
alpha-elemol
beta-eudesmol
isoeugenyl formate
 fresh nitrile
 galbanum oil
 galbanum oleoresin
 galbanum resinoid
 gardenia oxide
 green acetate
 green hexanal
 green methanoindene
 hemlock western oil
 herbal ketone
(E)-2-hexen-1-yl salicylate
6-hydroxydihydrotheaspirane (mixture of isomers)
 karo karounde absolute
 leafy oxime
 linalool
 methyl heptadienone
 methyl hexyl ketone
para-methyl hydratropaldehyde
5-methyl-5-hexen-2-one
alpha-methylene citronellal
 neroli ketone
2-nonanone
(Z)-6-nonen-1-al
 nonisyl formate
 oakmoss absolute
beta-ocimene
 octanal propylene glycol acetal
2-octanol
3-octyl acetate
 orange leaf absolute
 pine needle oil scotch siberia
 pinus sylvestris l. needle oil estonia
 pinus sylvestris l. needle oil yugoslavia
isopropyl quinoline
isopulegol
 spruce needle absolute
 styralyl propionate
 terpinyl propionate
alpha-thujene
3,5,5-trimethyl hexanol
 tuberose acetate
 valerian absolute
 valerian root oil
 valerian root oil CO2 extract china
(odor and/or flavor) used in :
 citrus
 fixer
 geranium
 green
 rose
 tea
 tomato
 weedy
 woody
natural occurrence in :
data pagebay leaf oil lemon @ 0.1%
data pagebay leaf oil lemon @ 1.0%
data pagecallitris glaucophylla wood oil australia @ 3.90%
data pagecallitris intratropica wood oil australia @ 0.20%
data pagecallitris intratropica wood oil australia @ 0.90%
data pagechampaca concrete @ 0.10%
data pagecistus oil @ 2.4%
data pagelemon verbena oil morocco @ 0.7%
data pagelemongrass oil morocco @ 0.10%
data pagelemongrass oil morocco @ 1.40%
data pagemelissa oil slovak republic @ 1.05%
tea
tomato
wine
data pagewormseed oil spain @ 0.04%



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