linalyl isobutyrate
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IUPAC name :3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
InChI :InChI=1/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
InChIKey :JZIARAQCPRDGAC-UHFFFAOYAD
SMILES :CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
cas number :78-35-3
(EINECS) number :201-108-2
beilstein number :1726378
fema number :2640
coe number :298
jecfa number :362
fl. number :09.423
molar refractivity :68.23 ± 0.3 cm3
parachor :578.7 ± 4.0 cm3
index of refraction :1.453 ± 0.02
surface tension :27.7 ± 3.0 dyne/cm
density :0.890 ± 0.06 g/cm3
polarizability :27.05 ± 0.5 10-24cm3
XlogP : 3.80
molecular weight : 224.3391600 (IUPAC)
formula :C14 H24 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Apple :Linalyl isobutyrate
Givaudan :Linalyl Isobutyrate
Odor:  Fruity, Fresh, Lavender
Linalyl Isobutyrate has a natural, fresh character which enhances the top note of many compositions, especially lavender, cologne and fruity blends. Its modifying action is also much appreciated in various floral bases such as lilac. It is also a useful component in synthetic bergamots.
Inoue :LINALYL ISOBUTYRATE
Penta :linalyl isobutyrate
Vigon :Linalyl Isobutyrate
FCC
Odor:  SWEET, FRESH, ROSY
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		light fruity lavender woody bergamot
Luebke, William tgsc, (1996)
odor sample from :Ungerer & Company, Inc.
odor description:
Fruity, berry, sweet, berry, citrus, juicy
Mosciano, Gerard P&F 19, No. 2, 55, (1994)
taste description:
at 20.00 ppm.  		Floral, fruity, sweet, berry, citrus
Mosciano, Gerard P&F 19, No. 2, 55, (1994)
substantivity :8  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88800 to 0.89800 @ 25.00 °C.
pounds per gallon - calc. : 7.389 to 7.472
refractive index :1.44900 to 1.45300 @ 20.00 °C.
boiling point : 228.00 to 230.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.01330 mm/Hg @ 20.00 °C.
flash point : 161.00  °F.  TCC  ( 71.67 °C. )
logP (o/w) : 4.71
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.
Oral Toxicity(LD50) : 
  Gavage-Rat   [sex: M,F]  >36300.00  mg/kg
(Jenner et al., 1964)

Gavage-Mouse    15100.00  mg/kg
(Jenner et al., 1964)

Oral-Mouse   [sex: M]  >17698.00  mg/kg
(Hoffman-LaRoche, Inc., 1967b)

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) :30.00 (μg/capita/day)
 
recommendation for linalyl isobutyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for linalyl isobutyrate flavor 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 2-methylpropanoate
(EINECS) number :201-108-2
chemidplus :000078353
EPA Substance Registry Services :78-35-3
dtp/nci :46145
references :
 
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
fl. number :09.423
jecfa number :362
NIST Chemistry WebBook :1547923476
pubchem :149494
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isobutyric acid 1,5-dimethyl-1-vinyl-4-hexen-1-yl ester
isobutyric acid linalyl ester
1,5-dimethyl-1-vinyl hex-4-enyl 2-methyl propanoate
1,5-dimethyl-1-vinyl hex-4-enyl isobutyrate
1,5-dimethyl-1-vinyl-4-hexen-1-yl isobutyrate
3,7-dimethyl-1,6-octadien-3-yl 2-methyl propanoate
3,7-dimethyl-1,6-octadien-3-yl isobutanoate
3,7-dimethyl-1,6-octadien-3-yl isobutyrate
3,7-dimethyl-1,6-octadienyl isobutyrate
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
1-ethenyl-1,5-dimethyl-4-hexen-1-yl 2-methyl propanoate
 linalool 2-methyl propanoate
 linalool isobutyrate
 linalyl 2-methyl propanoate
2-methyl propanoic acid 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
soluble in :
 alcohol
 water, 10 mg/L @ 20C
insoluble in :
 water
stability :
 detergent
 shampoo
 soap
potential blenders :    note
 acetal 318FR
1-acetyl cyclohexyl acetateFL
 allyl tiglateFL
delta6-isoambrettolideFL/FR
isoamyl 3-(2-furan) propionateFL/FR
 amyl angelateFL
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
 amyl furoateFL/FR
isoamyl heptanoateFL/FR
para-anisyl formateFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzyl acetateFL/FR
 benzyl acetoacetateFL/FR
 benzyl cinnamateFL/FR
 benzyl formateFL/FR
3-benzyl-4-heptanoneFL/FR
 bergamot acetoacetateFR
 bergamot mint oilFR
 berry hexanoateFR
 bigarade oxideFR
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
 butyl levulinateFL/FR
2-butyl thiopheneFL
 butyl undecylenateFL/FR
 chamomile isobutyrateFR
 chamomile propionateFR
 chamomile valerateFR
 cinnamyl formateFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl butyrateFL/FR
 citronellyl formateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl isobutyrateFL/FR
 citronellyl propionateFL/FR
(E)-citronellyl tiglateFL/FR
 clary propyl acetateFR
 cuminyl acetateFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
2-decalinyl acetateFR
 diethyl malateFL
2,4-difurfuryl furanFL
 dihydrojasmoneFL/FR
 dihydromyrcenyl acetateFR
 dimethyl benzyl carbinyl acetateFL/FR
S-(2,5-dimethyl-3-furyl) ethane thioateFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL
 eriocephalus punctulatus oil 
 ethyl 2-furoateFL
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
 ethyl ethyl anthranilateFL/FR
 ethyl levulinateFL/FR
 ethyl linaloolFR
 ethyl methyl anthranilateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
4-ethyl octanoic acidFL/FR
 farneseneFL/FR
 geraniolFL/FR
 geranyl tiglateFL/FR
 heliotropyl isobutyrateFL/FR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
 herbal careneFR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexenoic acidFL
 hexoxyacetaldehyde dimethyl acetalFR
2-hexyl-4-acetoxytetrahydrofuranFL
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 lime oil distilled terpenelessFL/FR
 linalyl acetateFL/FR
dextro-linalyl acetateFL/FR
laevo-linalyl acetateFL/FR
 linalyl benzoateFL/FR
 linalyl butyrateFL/FR
 linalyl formateFL/FR
 linalyl isovalerateFL/FR
 linalyl octanoateFL/FR
 linalyl propionateFL/FR
 linalyl valerateFL/FR
para-menth-1-ene-9-olFL/FR
 menthadienyl formateFR
1-para-menthen-9-yl acetateFL/FR
 menthone-8-thioacetateFL
dextro,laevo-menthyl acetateFL/FR
3-mercaptohexyl acetateFL
 methoxymelonalFR
 methyl (Z)-3-hexenoateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 4-phenyl butyrateFL
 methyl alpha-iononeFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 methyl cyclogeranateFR
 methyl decanoateFL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
 methyl isobutyrateFL/FR
(E)-7-methyl-3-octen-2-oneFL
alpha-methylene citronellalFR
 myrcenyl acetateFL/FR
 nerolidyl isobutyrateFR
 neryl isovalerateFL/FR
3-nonanon-1-yl acetateFL/FR
(E)-5-nonen-2-oneFL
3-nonen-2-oneFL/FR
 ocimen-1-yl acetateFR
3-octanon-1-olFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
3-octyl acetateFL/FR
 orangeflower water absoluteFL/FR
 orris capronateFL/FR
 orris root concreteFL/FR
 osmanthus absoluteFL/FR
 petitgrain cedrat oilFL/FR
 petitgrain combava oilCS
 petitgrain heptaneFR
 petitgrain lemon oilFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
4-phenyl-3-buten-2-olFL/FR
2-phenyl-4-pentenalFL
isopropenyl acetateFL/FR
isopropyl benzoateFL/FR
 propyl formateFL/FR
 rhubarb pyranFR
 rose carboxylateFR
 rose undeceneFR
 styralyl butyrateFL/FR
 terpineol acetateFR
 terpinyl isobutyrateFL/FR
alpha-terpinyl methyl etherFL/FR
 terpinyl valerateFL/FR
 tetrahydroionyl acetateFR
 tetrahydrolinalyl acetateFR
 thiogeraniolFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tricyclodecenyl propionateFR
 tropical iononeFL/FR
 valeraldehydeFL/FR
 vanilla carboxylateFL/FR
potential uses :
 apple
 bergamot
 blueberry
 cassie acacia farnesiana
 cherry
 cinnamon
 cologne
 currant black currant
 fruit
 grape
 jasmin
 lavender
 lilac lilas syringa
 mandarin
 mimosa wattle
 peach
 plum
 plum greengage plum
 rose
natural occurrence in :    note
 cinnamon oil ceylon S
 lavender oil S

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