(-)-bornyl isovalerate
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Notes :
Accentuate warm herbal notes.
 
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IUPAC name :(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
InChI :InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
InChIKey :MPYYVGIJHREDBO-UHFFFAOYAC
SMILES :CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
cas number :76-50-6
(EINECS) number :200-966-5
fema number :2165
coe number :451
jecfa number :1393
fl. number :09.456
molar refractivity :69.21 ± 0.4 cm3
parachor :583.7 ± 6.0 cm3
index of refraction :1.478 ± 0.03
surface tension :32.5 ± 5.0 dyne/cm
density :0.97 ± 0.1 g/cm3
polarizability :27.43 ± 0.5 10-24cm3
XlogP : 4.80
XlogP3 : 4.60
molecular weight : 238.3657400 (IUPAC)
formula :C15 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Nanjing :bornyl isovalerate
orders in chinese.
Penta :bornyl isovalerate
Pfaltz & Bauer :Bornyl Isovalerate
SAFC Global® :(-)-Bornyl isovalerate
≥97%

organoleptics :
odor type :herbal
odor strength :medium
odor description:
at 100.00 %.  
valerian camphor

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94400 to 0.94700 @ 25.00 °C.
pounds per gallon - calc. : 7.855 to 7.880
refractive index :1.45800 to 1.46100 @ 20.00 °C.
boiling point : 255.00 to 260.00 °C. @ 760.00 mm Hg
vapor pressure :0.01200 mm/Hg @ 25.00 °C.
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 5.01

safety :
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Denine, 1973b)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 831, 1974.

Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.50 (μg/capita/day)
Structure Class :I
 
recommendation for (-)-bornyl isovalerate fragrance usage levels up to :
  20.0000 % in the fragrance concentrate.
recommendation for (-)-bornyl isovalerate flavor usage levels up to :
  5.0000 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
 
 
 
 
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
(EINECS) number :200-966-5
RTECS :EK7902550 for cas# 76-50-6
chemidplus :000076506
EPA Substance Registry Services :76-50-6

references :
 
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
fl. number :09.456
jecfa number :1393
NIST Chemistry WebBook :76506
pubchem :10345009
Flavornet :76-50-6

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
endo-bornyl 3-methyl butanoate
2-bornyl 3-methyl butyrate
 bornyl isopentanoate
2-bornyl isovalerate
dextro-bornyl isovalerate
endo-bornyl isovalerate
 bornyl isovalerianate
 bornyval
 hysterol
endo-3-methyl butanoic acid 1,7,7-trimethyl bicyclo(2.2.1)hept-2-yl ester
rel-(1R,2S,4R)-1,7,7-3-methyl butanoic acid trimethyl bicyclo(2.2.1)hept-2-yl ester
endo-1,7,7-trimethyl bicyclo(2.2.1)hept-2-yl 3-methyl butanoate
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
isovaleric acid 2-bornyl ester

Similar Products:    note
 allyl valerate
 allyl isovalerate
 amyl valerate
 amyl isovalerate
isoamyl valerate
isoamyl isovalerate
para-anisyl isovalerate
para-anisyl valerate
 benzyl valerate
 benzyl isovalerate
 bornyl valerate
 bornyl isovalerate
isobornyl isovalerate
S-sec-butyl thioisovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
 carvyl isovalerate
 cinnamyl valerate
 cinnamyl isovalerate
 citronellyl valerate
 citronellyl isovalerate
para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate

soluble in :
 alcohol

insoluble in :
 water

potential blenders :    note
1-allyl-2,2,7,7-tetramethyl cycloheptanolFR
 birch bud oilFL/FR
 borneolFL/FR
laevo-borneolFL/FR
isobornyl methyl etherFR
2-tert-butyl cyclohexanoneFR
 carvacrolFL/FR
 cedarleaf oil terpenelessFR
isodihydrolavandulalFL/FR
 ethyl linaloolFR
 ethyl linalyl etherFL/FR
beta-eudesmol 
 fir balsam absoluteFR
 green acetateFR
 hinoki root oilFR
 karo karounde absoluteFR
 linaloolFL/FR
dextro-linaloolFL/FR
 linalool oxideFL/FR
 methyl cyclogeranateFR
 nonisyl formateFR
beta-ocimeneFL/FR
 ocimene quintoxideFL/FR
3-octyl acetateFL/FR
 octyl phenyl acetateFL/FR
 peppermint cyclohexanoneFL/FR
isopulegolFL/FR
 spruce needle absoluteFL/FR
alpha-thujene 
 valerophenone 

potential uses :
 berry
 disinfectants
 herbal
 lavender
 pine needle
 pineapple
 raspberry
 valerian
 violet leaf

natural occurrence in :    note
 not found in nature  

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