thegoodscentscompany.com

The Good Scents Company - Aromatic/Hydrocarbon/Inorganic Ingredients Catalog information

wine lactone
(3S,3aS,7aR)-3a,4,5,7a-tetrahydro-3,6-dimethyl benzofuran-2(3H)-one

Supplier Sponsors

  • BOC Sciences

    Best of Chemicals Supplier
    Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds.
    BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services.
    BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies.
    Email:Marketing
    US Email:Marketing
    Email:Sales
    US Email:Sales
    Voice:

    1-631-485-4226

    Fax:

    1-631-614-7828

    US Voice:

    1-631-485-4226

    US Fax:

    1-631-614-7828

    Europe44-203-286-1088
    Facebook
    Twitter
    Linkedin
    Blog
    Get the App!
    CODE155260 CODE155260
    Product(s):
    182699-77-0 3A,4,5,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(3H)-ONE 95%
Name:(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CAS Number: 182699-77-0Picture of molecule3D/inchi
FDA UNII: PBI72OD596
Nikkaji Web:J2.095.802B
XlogP3-AA:1.70 (est)
Molecular Weight:166.21998000
Formula:C10 H14 O2
NMR Predictor:Predict (works with chrome, Edge 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
Pubchem Patents:Search
PubMed:Search
NCBI:Search

Physical Properties:

Food Chemicals Codex Listed: No
Boiling Point: 285.00 to 286.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.003000 mmHg @ 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)

Organoleptic Properties:

Odor Type: coconut
coconut dill spicy sweet
Odor Description:at 10.00 % in dipropylene glycol. coconut dill spicy sweet
Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

Suppliers:

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

Safety in Use Information:

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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: --

Safety References:

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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
Chemidplus:0182699770

References:

Leffingwell:Chirality or Article
 (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

Other Information:

(IUPAC):Atomic Weights of the Elements 2011 (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
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

Potential Blenders and core components note

For Odor
No odor group found for these
robinia pseudoacacia absolute
FR
balsamic
balsamic
khella oil
FR

annus

wormwood oil france
FL/FR
coconut
coconut decanone methyl
FR
coconut naphthalenone
FL/FR

delta-2-

dodecenolactone
FL/FR
floral
geranium oil bourbon
FL/FR
heliotropyl diethyl acetal
FR
rose absolute (rosa damascena) bulgaria
FL/FR
rose concrete (rosa damascena)
FR
tuberose absolute (from concrete)
FL/FR
tuberose absolute (from pommade)
FL/FR
ylang ylang flower absolute
FL/FR
green
elemi absolute
FL/FR
herbal
canarium luzonicum gum
FL/FR
elder flower absolute (sambucus canadensis and s. nigra)
FR
hop oil
FL/FR
spicy
caraway seed oleoresin
FL/FR
carrot weed oil
FL/FR
turmeric root oil china
FL/FR
zvoulimba leaf oil
FR
tonka

7-

methyl coumarin
CS
woody
hinoki root oil
FR
For Flavor
No flavor group found for these

2-

butyl furan
FL
coconut naphthalenone
FL/FR

(3S,3aS,7aR)-

dill ether
FL

delta-2-

dodecenolactone
FL/FR

annus

wormwood oil france
FL/FR
floral
floral
geranium oil bourbon
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
tuberose absolute (from concrete)
FL/FR
tuberose absolute (from pommade)
FL/FR
ylang ylang flower absolute
FL/FR
green
canarium luzonicum gum
FL/FR
carrot weed oil
FL/FR
elemi absolute
FL/FR
herbal
hop oil
FL/FR
meaty

3-

mercapto-3-methyl butanol
FL

ortho-

thioguaiacol
FL
spicy
caraway seed oleoresin
FL/FR
turmeric root oil china
FL/FR

Potential Uses:

Occurrence (nature, food, other):note

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

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).

Notes:

None found