linalyl butyrate
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IUPAC name :3,7-dimethylocta-1,6-dien-3-yl butanoate
InChI :InChI=1/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3
InChIKey :FHLGUOHLUFIAAA-UHFFFAOYAD
SMILES :CCCC(=O)OC(C)(CCC=C(C)C)C=C
cas number :78-36-4
(EINECS) number :201-109-8
fema number :2639
coe number :276
jecfa number :361
fl. number :09.050
molar refractivity :68.27 ± 0.3 cm3
parachor :581.3 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :28.4 ± 3.0 dyne/cm
density :0.891 ± 0.06 g/cm3
polarizability :27.06 ± 0.5 10-24cm3
XlogP : 4.00
molecular weight : 224.3391600
formula :C14 H24 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515

Suppliers :
Fleurchem :linalyl butyrate (ex BDR)
natural
Inoue :LINALYL BUTYRATE
Penta :linalyl butyrate
Sigma-Aldrich-SAFC :Linalyl butyrate

organoleptics :
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
bergamot fruity banana berry

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89300 to 0.90400 @ 25.00 °C.
pounds per gallon - calc. : 7.431 to 7.522
refractive index :1.45100 to 1.45600 @ 20.00 °C.
boiling point : 80.00 to 82.00 °C. @ 0.20 mm Hg
boiling point : 232.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 218.00  °F.  TCC  ( 103.33 °C. )
logP (o/w) : 4.90

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.
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
(Levenstein, 1975i)

Oral-Mouse   [sex: M]  >8907.00  mg/kg
(Hoffman-LaRoche, Inc., 1967b)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :8.40 (μg/capita/day)
 
recommendation for linalyl butyrate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for linalyl butyrate usage levels up to :
  20.0000 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
 
 
 
 3,7-dimethylocta-1,6-dien-3-yl butanoate
(EINECS) number :201-109-8
chemidplus :000078364
EPA Substance Registry Services :78-36-4
dtp/nci :46144

references :
 3,7-dimethylocta-1,6-dien-3-yl butanoate
fl. number :09.050
jecfa number :361
NIST Chemistry WebBook :796113424
pubchem :203595

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 butanoic acid 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
 butyric acid 1,5-dimethyl-1-vinyl-4-hexen-1-yl ester
 butyric acid linalyl ester
1,5-dimethyl-1-vinyl hex-4-enyl butanoate
1,5-dimethyl-1-vinyl-4-hexen-1-yl butyrate
3,7-dimethyl-1,6-octadien-3-yl butanoate
3,7-dimethyl-1,6-octadien-3-yl butyrate
3,7-dimethylocta-1,6-dien-3-yl butanoate
1-ethenyl-1,5-dimethyl-4-hexen-1-yl butanoate
 linalool butyrate
 linalyl butanoate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl isovalerate
 allyl salicylate
 allyl tiglate
delta6-isoambrettolide
isoamyl 2-methyl butyrate
 amyl acetate
isoamyl acetate
 amyl butyrate
 amyl heptanoate
isoamyl hexanoate
isoamyl propionate
3-benzyl-4-heptanone
 bergamot acetoacetate
 bergamot mint oil
 berry hexanoate
 blackberry thiophenone
 buchu mercaptan
 butyl acetate
 butyl hexanoate
laevo-citronellyl acetate
 citronellyl butyrate
 citronellyl formate
 cuminyl acetate
 cyclohexyl formate
 cyclohexyl propionate
 diethyl maleate
isodihydrolavandulal
 dihydromyrcenyl acetate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 3-oxohexanoate
2-ethyl butyl acetate
 ethyl linalool
 ethyl methyl-para-tolyl glycidate
 farnesene
 furfuryl acetate
 geranyl butyrate
 geranyl isovalerate
 heliotropyl isobutyrate
(Z)-3-hexen-1-yl 2-methyl butyrate
beta-ionone
beta-ionone epoxide
 linalyl acetate
dextro-linalyl acetate
laevo-linalyl acetate
 linalyl benzoate
 linalyl formate
 linalyl isobutyrate
 linalyl isovalerate
 linalyl propionate
dextro,laevo-menthyl acetate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
alpha-methylene citronellal
 myrcenyl acetate
 nerolidyl isobutyrate
 neryl isovalerate
(E)-5-nonen-2-one
3-nonen-2-one
 ocimen-1-yl acetate
(E)-2-octen-1-yl butyrate
3-octen-2-one
(E)-2-octen-4-ol
3-octyl acetate
 osmanthus absolute
 phenethyl pivalate
 prenyl acetate
isopropenyl acetate
isopropyl acetate
 propyl formate
isopropyl octanoate
 raspberry ketone acetate
 rose carboxylate
 styralyl butyrate
 terpineol acetate
 terpinyl isobutyrate
alpha-terpinyl methyl ether
 terpinyl propionate
 tetrahydrolinalyl acetate
 thiogeraniol
 valeraldehyde
 vanilla carboxylate

(odor and/or flavor) used in :
 apple
 balsam
 banana
 bergamot
 blueberry
 chypre
 citrus
 cologne
 fern fougere
 honey miel
 jasmin
 lavender
 lilac lilas syringa
 mandarin
 melon watermelon muskmelon cantaloupe
 mimosa wattle
 pear
 pineapple
 plum
 plum greengage plum
 rose
 tea

natural occurrence in :
lavender oil
data pagelavender oil spike spain @ 0.03%
qrtemisia porrcta var. coerulea



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