geranyl butyrate
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IUPAC Name - [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
InChI - InChI=1/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
InChIKey - ZSBOMYJPSRFZAL-JLHYYAGUBZ
SMILES - CCCC(=O)OC\C=C(/C)\CCC=C(C)C
CAS Number : 106-29-6
(EINECS) Number :203-381-3
FEMA Number :2512
COE Number :274
Molar Refractivity :68.48 ± 0.3 cm3 (est)
Parachor :580.6 ± 4.0 cm3 (est)
Index of Refraction :1.460 ± 0.02 (est)
Surface Tension :29.1 ± 3.0 dyne/cm (est)
Density :0.897 ± 0.06 g/cm3 (est)
Polarizability :27.14 ± 0.5 10-24cm3 (est)
XlogP : 4.10 (est)
Molecular Weight : 224.3391600 (IUPAC) (PT) (112)
Formula :C14 H24 O2
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Geranyl butyrate.
Fl@vouring Number : 09.048
FDA Mainterm : GERANYL BUTYRATE.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
Suppliers :
Advanced Biotech :geranyl butyrate
92% min. natural
Bedoukian Research :GERANYL BUTYRATE
≥97.0%, FCC, Kosher
Odor:  A fruity, rose, apple-like odor
Used in floral blends.
Flavor:  fruity
Used in red apple and pineapple flavors.
Bell :Geranyl Butyrate
Berje :Geranyl Butyrate
Cargill :GERANYL BUTYRATE (EU NAT)
natural, Kosher
Citrus and Allied Essences :Geranyl Butyrate Extra
FCC
Citrus and Allied Essences :Geranyl Butyrate
85
Elan :geranyl butyrate
FCC, Kosher
Fleurchem :geranyl butyrate
natural
Frutarom :GERANYL BUTYRATE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Floral, Fresh, Fruity, Rose, Sweet
Suggested Uses: Apricot, Cherry, Hard Fruits, Peach, Raspberry, Soft Fruits, Tomato
Grau Aromatics :GERANYL-BUTYRATE
FCC, NI, Kosher
Inoue :GERANYL BUTYRATE S
Mane :geranyl butyrate
Moellhausen :geranyl butyrate
95% min. nature identical kosher
Odor:  fruity-floral, rose- and apple-like
Flavor:  fruity, rosy, apple-like
Natural Advantage :GERANYL BUTYRATE
natural US 21 CFR 101.22, Kosher
Flavor:  Sweet, Fruity, Apple-Apricot Like
Flavor Use: Apple, Apricot, Peach, Pear, Pineapple, Strawberry and Citrus. Use Level: 0.05-10 ppm as consumed.
Penta :geranyl butyrate
Penta :geranyl butyrate
natural
Robertet :GERANYL BUTYRATE
Pure & Nat (EU)
SAFC Global® :Geranyl butyrate
FCC, Kosher
Odor:  apple; rose; sweet
SAFC Global® :Geranyl butyrate
natural
Odor:  apple; rose; sweet
Vigon :Geranyl Butyrate
98%
Vigon :Geranyl Butyrate
85%
Vigon :Geranyl Butyrate
60%
Organoleptics :
Odor Type :fruity
Odor Strength :medium
Odor Description:
at 100.00 %.  		sweet fruity rose waxy raspberry tropical
Luebke, William tgsc, (1993)
Odor sample from :CA Aromatics Company Inc.
Odor Description:
at 100.00 %.  		Sweet, fresh fruity, waxy, raspberry, peach, apricot, tropical notes with a green nuance
Mosciano, Gerard P&F 26, No. 1, 52, (2001)
Taste Description:
at 5.00 ppm.  		Sweet, fruity, green, slightly floral, with a lingering tropical fruity after taste
Mosciano, Gerard P&F 26, No. 1, 52, (2001)
Substantivity :88  Hour(s)
Properties :
Appearence :colorless to pale yellow clear liquid
Assay : 92.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
Specific Gravity :0.88900 to 0.90400 @ 25.00 °C.
Pounds per Gallon - est. : 7.397 to 7.522
Specific Gravity :0.89100 to 0.89900 @ 20.00 °C.
Pounds per Gallon - est. : 7.423 to 7.489
Refractive Index :1.45500 to 1.46200 @ 20.00 °C.
Boiling Point : 151.00 to 153.00 °C. @ 18.00 mm Hg
Boiling Point : 242.00 to 243.00 °C. @ 760.00 mm Hg
Acid Value : 1.00  max.  KOH/g
Vapor Pressure :0.00200 mm/Hg @ 20.00 °C.
Vapor Density :7.7 ( Air = 1 )
Flash Point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.17
Safety :
Most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
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 - Wear suitable protective clothing.
Human Experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Gavage-Rat   [sex: M/F]  10660.00  mg/kg
(Jenner et al., 1964)

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

Inhalation Toxicity(LC50) : 
  Not determined
 
Safety in Use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :52.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :25.00 (μg/capita/day)
Structure Class :I
 
Recommendation for geranyl butyrate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
Recommendation for geranyl butyrate flavor usage levels up to :
  10.0000 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
 
WGK Germany :2
 
 
 
 
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
dtp/nci :70177
(EINECS) Number :203-381-3
Chemidplus :000106296
EPA Substance Registry Services :106-29-6
RTECS :ES9990000 for cas# 106-29-6
References :
 
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
NIST Chemistry WebBook :302891022
Pubchem :150890
Flavornet :106-29-6
Cosmetics :
Cosmetic Uses : perfuming agents
Other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2915.60.0000
FMA :listed
RIFM :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
 butanoic acid (2E)-3,7-dimethyl-2,6-octadienyl ester
(E)-butanoic acid 3,7-dimethyl-2,6-octadienyl ester
(E)-butyric acid 3,7-dimethyl-2,6-octadienyl ester
 butyric acid geranyl ester
 dimethyl-2,6-octadien-1-yl butanoate
(E)-3,7-dimethyl-2,6-octadien-1-yl butanoate
trans-3,7-dimethyl-2,6-octadien-1-yl butanoate
(E)-3,7-dimethyl-2,6-octadienyl butanoate
(E)-3,7-dimethyl-2,6-octadienyl butyrate
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
 geraniol butyrate
 geranyl butanoate
(E)-geranyl butyrate
 geranyl N-butyrate
(E)-neryl butyrate
Soluble in :
 alcohol
 fixed oils
 paraffin oil
 water, slightly
Insoluble in :
 water
 glycerin
 propylene glycol
Potential Blenders :    note
 allyl 2-ethyl butyrateFL
 allyl cyclohexyl valerateFL
 allyl heptanoateFL/FR
 allyl isononylateFR
 allyl propionateFL/FR
 amyl 2-methyl butyrateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 apricot isobutyrateFR
 benzyl heptanoateFR
 benzyl isobutyrateFL/FR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
 benzyl propionateFL/FR
 bois de rose oil brazilFL/FR
 buchu mercaptanFL/FR
2-butanolFL/FR
 butyl 2-decenoateFL/FR
 butyl angelateFL/FR
 butyl heptanoateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 cassis buteneoneFL/FR
 cassis pentanoneFL/FR
laevo-citronellyl acetateFL/FR
 coranolFR
 cubeb oilFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl cinnamateFL/FR
 cyclohexyl isovalerateFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
delta-damasconeFL/FR
gamma-damasconeFR
delta-decalactoneFL/FR
 decen-1-yl cyclopentanoneFL/FR
3-decen-2-oneFL/FR
 decyl butyrateFL/FR
 diethyl 1-malateFL
 dihydrolinaloolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
alpha,alpha-dimethyl benzyl isobutyrateFL/FR
3,6-dimethyl-3-octanolFL/FR
epsilon-dodecalactoneFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl decanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl nonanoateFL/FR
 ethyl ortho-anisateFL/FR
(E)-ethyl tiglateFL/FR
 ethyl valerateFL/FR
 fruity butanateFR
 fruity cyclopentanoneFR
 fruity ketalFL/FR
 geraniolFL/FR
 geranyl 2-methyl butyrateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl hexanoateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglate 
 geranyl propionateFL/FR
 glyceryl 5-hydroxydecanoateFL/FR
 glyceryl 5-hydroxydodecanoateFL/FR
 heptanal dimethyl acetalFL/FR
 heptyl 2-methyl butyrateFL
2-heptyl cyclopentanoneFR
3-hexanoneFL/FR
(Z)-3-hexen-1-al diethyl acetalFL/FR
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
 ho leaf oilFR
 ho wood oilFR
 hyacinth etherFR
 jasmin absolute concrete egyptFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 linalyl formateFL/FR
 maltyl isobutyrateFL/FR
 marine formateFR
 massoia lactoneFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2,4-decadienoateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl isovalerateFL/FR
 methyl thiomethyl butyrateFL
 methyl valerateFL/FR
(E)-2-nonen-1-yl acetateFL/FR
 nonyl isovalerateFL/FR
 octyl formateFL/FR
 octyl phenyl acetateFL/FR
 passiflora acetateFL/FR
 peach cyclopentanoneFR
 peach pivalateFR
(E)-2-penten-1-alFL/FR
 phenethyl acetateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
2-phenethyl valerateFL/FR
 propyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 prune glycidateFR
 raspberry ketone methyl etherFL/FR
 rhodinyl butyrateFL/FR
 santalyl butyrateFL/FR
 tetrahydrolinaloolFL/FR
delta-undecalactoneFL/FR
gamma-undecalactone (aldehyde C-14)FL/FR
isovaleraldehydeFL
 viridiflorolFL/FR
Potential Uses :
 acacia cassie farnesianaFR
 amberFR
 apple blossomFR
 apple crabapple 
 apple redFR
 apricotFR
 blueberryFR
 celeryFL/FR
 cherryFR
 chypreFR
 citrusFR
 geraniumFR
 herbalFR
 honeysuckle chevrefeuilleFR
 lavenderFR
 mangoFR
 mimosaFR
 papayaFR
 passion fruitFR
 peachFR
 pearFR
 peonyFR
 pineappleFR
 plumFR
 raspberryFR
 roseFR
Natural Occurrence in :    note
 celery leaf S
 celery stalk S
data pagegeranium oil africa @ 1.65% S
data pagegeranium oil bourbon @ 1.04% S
data pagegeranium oil china @ 1.32% S
data pagegeranium oil egypt @ 1.09% S
data pagegeranium oil moroccan @ 2.44% S
data pagegeranium oil rwanda @ 0.64% S
data pagegeranium petiole oil india @ 0.08% S
data pagegeranium rose-scented oil (pelargonium spp.) cuba @ 0.10% S
data pagegeranium stem oil india @ 0.07% S
 grapefruit S
data pagegrapefruit oil c.p. russia @ 0.01% S
data pagegrapefruit oil c.p. russia @ 0.01% S
data pagegrapefruit oil c.p. russia @ 0.02% S
data pagegrapefruit oil c.p. russia @ 0.02% S
 lavender  
 lemon peel oil S
 orange  
data pagepalmarosa oil @ 0.10% S
 passion fruit purple  
data pagepepper tree berry oil @ 0.34% S
 tomato  


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