wine lactone
(3S,3aS,7aR)-3a,4,5,7a-tetrahydro-3,6-dimethyl benzofuran-2(3H)-one
 
Notes:
None found
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(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (Click)
CAS Number: 182699-77-0Picture of molecule
Nikkaji Web: J2.095.802B
XlogP3-AA: 1.70 (est)
Molecular Weight: 166.21998000
Formula: C10 H14 O2
NMR Predictor: Predict (works with chrome or firefox)
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
IBM Patents: Obtain
Pubchem Patents: Search
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Physical Properties:
Food Chemicals Codex Listed: No
Boiling Point: 285.00 to  286.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.003000 mm/Hg @ 25.00 °C. (est)
Flash Point: 239.00 °F. TCC ( 115.00 °C. )
logP (o/w): 1.634 (est)
Soluble in:
 water, 1834 mg/L @ 25 °C (est)
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Organoleptic Properties:
Odor Type: coconut
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 coconut  dill  spicy  sweet  
Odor Description:
at 10.00 % in dipropylene glycol. 
coconut dill spicy sweet
  
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Cosmetic Information:
None found
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Suppliers:
 None found
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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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for wine lactone usage levels up to:
  0.5000 % in the fragrance concentrate.
 
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: 22
 average usual ppmaverage maximum ppm
baked goods: 1.000005.00000
beverages(nonalcoholic): 0.500005.00000
beverages(alcoholic): 2.0000010.00000
breakfast cereal: 2.0000010.00000
cheese: 0.500002.00000
chewing gum: 1.0000010.00000
condiments / relishes: 5.0000020.00000
confectionery froastings: 2.0000010.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.500005.00000
fruit ices: --
gelatins / puddings: 2.0000010.00000
granulated sugar: --
gravies: --
hard candy: 1.0000010.00000
imitation dairy: 1.0000010.00000
instant coffee / tea: 1.0000010.00000
jams / jellies: --
meat products: --
milk products: 0.500002.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 50.00000200.00000
snack foods: --
soft candy: 2.0000010.00000
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 6430321
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 (3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
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References:
Leffingwell: chirality
 (3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6430321
Pubchem (sid): 10546747
Flavornet: 182699-77-0
Pherobase: View
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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
HMDB (The Human Metabolome Database): Search
FooDB: FDB000878
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
EFSA Update of results on the monitoring of furan levels in food: Read Report
EFSA Previous report: Results on the monitoring of furan levels in food: Read Report
EFSA Report of the CONTAM Panel on provisional findings on furan in food: Read Report
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Potential Blenders and core components note
 
For Odor
coconut
coconut
 coconut decanone methylFR
 coconut naphthalenoneFL/FR
delta-2-dodecenolactoneFL/FR
floral
 geranium oil bourbonFL/FR
green
 elemi absoluteFL/FR
herbal
 canarium luzonicum gumFL/FR
spicy
 zvoulimba leaf oilFR
 
For Flavor
 
No flavor group found for these
 coconut naphthalenoneFL/FR
(3S,3aS,7aR)-dill etherFL
delta-2-dodecenolactoneFL/FR
floral
 geranium oil bourbonFL/FR
green
 canarium luzonicum gumFL/FR
 elemi absoluteFL/FR
 
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Potential Uses:
 citrusFR
 coconutFR
 herbalFR
 tonka beanFR
 wineFR
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Occurrence (nature, food, other): note
 wine
Search  Picture
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Synonyms:
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
(3S,3aS,7aR)-3a,4,5,7a-tetrahydro-3,6-dimethyl benzofuran-2(3H)-one
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Articles:
Google Patents: Process for producing wine lactone
PubMed: Improved synthesis of cyclic tertiary allylic alcohols by asymmetric 1,2-addition of AlMe3 to enones.
PubMed: Enantioselective total synthesis of (-)-laurenditerpenol.
PubMed: Characteristic volatile components of Kabosu (Citrus sphaerocarpa Hort. ex Tanaka).
PubMed: The formation of wine lactone from grape-derived secondary metabolites.
PubMed: Mechanism of wine lactone formation: demonstration of stereoselective cyclization and 1,3-hydride shift.
PubMed: Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes.
PubMed: Identification of aroma active compounds in orange essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry.
PubMed: Character impact odorants of the apple cultivars Elstar and Cox Orange.
PubMed: Evaluation of aroma differences between hand-squeezed juices from Valencia late and Navel oranges by quantitation of key odorants and flavor reconstitution experiments.
PubMed: Characterization of the most odor-active volatiles in fresh, hand-squeezed juice of grapefruit (Citrus paradisi Macfayden).
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