EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

(-)-bornyl isovalerate
bornyl isovalerate (endo-)

Sponsors

Name:[(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
CAS Number: 76-50-6Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:200-966-5
FDA UNII:4P1Q0678RW
Nikkaji Web:J310.770A
MDL:MFCD00053464
CoE Number:451
XlogP3:4.60 (est)
Molecular Weight:238.37062000
Formula:C15 H26 O2
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Racemate () = DL-Bornyl isovalerate. CASrn in Register refers to (1R,2S,4R)-rel. Register name to be changed to DL-Bornyl isovalerate (EFFA, 2011m).
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1393 bornyl isovalerate (endo-)
FLAVIS Number:09.456 (Old)
DG SANTE Food Flavourings:09.456 DL-bornyl isovalerate
FEMA Number:2165 bornyl isovalerate (endo-)
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: BORNYL ISOVALERATE
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.
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.94400 to 0.94700 @ 25.00 °C.
Pounds per Gallon - (est).: 7.855 to 7.880
Refractive Index:1.45800 to 1.46100 @ 20.00 °C.
Boiling Point: 260.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.012000 mm/Hg @ 25.00 °C. (est)
Flash Point:> 230.00 °F. TCC ( > 110.00 °C. )
logP (o/w): 4.889 (est)
Soluble in:
 alcohol
 water, 0.8885 mg/L @ 25 °C (est)
Similar Items: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
 
Organoleptic Properties:
Odor Type: herbal
Odor Strength:medium
valerian root camphoreous tropical
Odor Description:at 100.00 %. valerian camphor tropical
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
Bornyl Isovalerate 95%
Jiangyin Healthway
Bornyl Isovalerate
New functional food ingredients
Penta International
BORNYL ISOVALERATE, Kosher
Synerzine
Bornyl Isovalerate
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Denine, 1973b)

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 831, 1974.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 831, 1974.

subcutaneous-mouse LDLo 2000 mg/kg
Annales Pharmaceutiques Francaises. Vol. 14, Pg. 710, 1956.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for (-)-bornyl isovalerate usage levels up to:
  20.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.50 (μg/capita/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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 Flavor Ingredient Library
publication number: 3
 average usual ppmaverage maximum ppm
baked goods: 0.900002.00000
beverages(nonalcoholic): 0.060001.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.400001.00000
fruit ices: 0.400001.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 0.900002.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 47, (FGE.47)[1] - Bicyclic secondary alcohols, ketones and related esters from chemical group 8 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 87, (FGE.87)[1] - Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47 (2008) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 87 Revision 1 (FGE.87Rev1): Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47 (2008)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 87, Revision 2 (FGE.87Rev2): Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47Rev1 (2008)
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):76-50-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :23623651
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
[(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
Chemidplus:0000076506
RTECS:EK7902550 for cas# 76-50-6
 
References:
 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:76-50-6
Pubchem (cid):23623651
Pubchem (sid):135017569
Flavornet:76-50-6
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
KEGG (GenomeNet):C16920
HMDB (The Human Metabolome Database):HMDB38248
FooDB:FDB017540
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
balsamic
betula pubescens bud oil
FL/FR
dextro,laevo-
borneol
FL/FR
laevo-
borneol
FL/FR
iso
bornyl methyl ether
FL/FR
fir balsam absolute
FR
spruce needle absolute
FL/FR
citrus
ocimene quintoxide
FL/FR
earthy
octyl phenyl acetate
FL/FR
floral
ethyl linalool
FR
ethyl linalyl acetal
FR
ethyl linalyl ether
FL/FR
karo karounde absolute
FR
dextro-
linalool
FL/FR
linalool
FL/FR
linalool oxide
FL/FR
(Z)-beta-
ocimene
FL/FR
beta-
ocimene
FL/FR
allo
ocimene
FL/FR
fruity
green acetate
FR
herbal
1-
allyl-2,2,7,7-tetramethyl cycloheptanol
FR
iso
dihydrolavandulal
FL/FR
methyl cyclogeranate (Firmenich)
FR
(E)-6-
methyl-3-hepten-2-one
FL/FR
nonisyl formate
FR
3-
octyl acetate
FL/FR
2-
pentyl acetate
FL/FR
mentholic
peppermint cyclohexanone
FL/FR
minty
(-)-iso
pulegol
FL/FR
spicy
carvacrol
FL/FR
origanum majorana oil
FL/FR
thujonic
cedarleaf oil terpeneless
FR
woody
2-tert-
butyl cyclohexanone
FR
hinoki root oil
FR
santol pentenol
FR
For Flavor
No flavor group found for these
betula pubescens bud oil
FL/FR
dextro,laevo-
borneol
FL/FR
iso
bornyl methyl ether
FL/FR
ethyl linalyl ether
FL/FR
dextro-
linalool
FL/FR
(E)-6-
methyl-3-hepten-2-one
FL/FR
octyl phenyl acetate
FL/FR
balsamic
balsamic
spruce needle absolute
FL/FR
camphoreous
laevo-
borneol
FL/FR
citrus
linalool
FL/FR
allo
ocimene
FL/FR
dairy
2-
pentyl acetate
FL/FR
green
linalool oxide
FL/FR
(Z)-beta-
ocimene
FL/FR
beta-
ocimene
FL/FR
ocimene quintoxide
FL/FR
3-
octyl acetate
FL/FR
herbal
iso
dihydrolavandulal
FL/FR
origanum majorana oil
FL/FR
mentholic
peppermint cyclohexanone
FL/FR
minty
(-)-iso
pulegol
FL/FR
spicy
carvacrol
FL/FR
 
Potential Uses:
FRberry
 disinfectants
FRfir needle oil replacer
FRherbal
FRlavender
FRpineapple
FRraspberry
FL/FRvalerian
FRviolet leaf
 
Occurrence (nature, food, other):note
 angelica root oil
Search Trop Picture
 valerian
Search Trop Picture
 valeriana wallichii
Search Trop Picture
 
Synonyms:
endo-bornyl 3-methyl butanoate
2-bornyl 3-methyl butyrate
endo-bornyl 3-methylbutanoate
2-bornyl 3-methylbutyrate
 bornyl isopentanoate
 bornyl isovalerate
2-bornyl isovalerate
DL-bornyl isovalerate
dextro-bornyl isovalerate
endo-bornyl isovalerate
 bornyl isovalerate (endo-)
 bornyl isovalerianate
 bornyval
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-3-methylbutanoic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester
rel-(1R,2S,4R)-1,7,7-3-methylbutanoic acid trimethylbicyclo(2.2.1)hept-2-yl ester
endo-1,7,7-trimethyl bicyclo(2.2.1)hept-2-yl 3-methyl butanoate
[(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
endo-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoate
isovaleric acid 2-bornyl ester
 

Articles:

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Notes:
Accentuate warm herbal notes. Flavouring agent
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