coumarin
Notes:
tobacco note - coumarin and myrrh resinoid. effective in reducing edema following crush & thermal injury; coumarin itself occurs in the tonka bean (dipteryx).
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Fragrance Demo Formulas
chromen-2-one (Click)
CAS Number: 91-64-5
ECHA EINECS - REACH Pre-Reg: 202-086-7
FDA UNII:A4VZ22K1WT
Nikkaji Web: J3.218B
Beilstein Number: 0383644
MDL: MFCD00006850
XlogP3: 1.40 (est)
Molecular Weight: 146.14522000
Formula: C9 H6 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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FDA Mainterm: COUMARIN--PROHIBITED
FDA Regulation:
FDA PART 189 -- SUBSTANCES PROHIBITED FROM USE IN HUMAN FOOD
Subpart C--Substances Generally Prohibited From Direct Addition or Use as Human Food
Sec. 189.130 Coumarin.
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Physical Properties:
Appearance: white crystals (est)
Assay: 99.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 68.00 to  74.00 °C. @ 760.00 mm Hg
Boiling Point: 297.00 to  301.00 °C. @ 760.00 mm Hg
Boiling Point: 161.00 to  162.00 °C. @ 14.00 mm Hg
Congealing Point: 68.00 °C.
Vapor Pressure: 0.100000 mm/Hg @ 20.00 °C.
Vapor Density: 5.1 ( Air = 1 )
Flash Point: > 200.00 °F. TCC ( > 93.00 °C. )
logP (o/w): 1.390
Shelf Life: 24.00 month(s) or longer if stored properly.
Storage: store in cool, dry place in tightly sealed containers, protected from heat and light.
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Organoleptic Properties:
Odor Type: tonka
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
Odor Description:
at 10.00 % in dipropylene glycol. 
sweet hay tonka new mown hay
Substantivity: 364 hour(s) at 10.00 % in dipropylene glycol
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Safety Information:
Most important hazard(s):
Xn - Harmful.
  R 22 - Harmful if swallowed.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral/Parenteral Toxicity:
  oral-rat LD50  293 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 385, 1974.

oral-mouse LD50  196 mg/kg
Yakugaku Zasshi. Journal of Pharmacy. Vol. 83, Pg. 1124, 1963.

intraperitoneal-mouse LD50  220 mg/kg
BEHAVIORAL: ANALGESIA
Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 897, 1965.

oral-guinea pig LD50  202 mg/kg
LIVER: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

oral-man TDLo  87 mg/kg/17W-I
LIVER: LIVER FUNCTION TESTS IMPAIRED
Human Toxicology. Vol. 8, Pg. 501, 1989.

Dermal Toxicity:
  subcutaneous-mouse LD50 242 mg/kg
Yakugaku Zasshi. Journal of Pharmacy. Vol. 83, Pg. 1124, 1963.

Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category: fragrance agents
IFRA Critical Effect: Sensitization
IFRA: View Standard
Fragrance usage is IFRA RESTRICTED. View Standard for complete information.
Please review all IFRA documents for complete information.
IFRA categories: limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
Category 1:
See Note (1)
0.10 % (1)
Category 2:  0.13 %
Category 3:  0.50 %
Category 4:  1.60 %
Category 5:  0.80 %
Category 6:
See Note (1)
2.50 % (1)
Category 7:  0.30 %
Category 8:  2.00 %
Category 9:  5.00 %
Category 10:  2.50 %
Category 11: See Note (2)
 Notes:
 

(1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org).

 

(2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product.

 
Recommendation for coumarin flavor usage levels up to:
 not for flavor use.
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Safety References:
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Coumarin.
View page or View pdf
Coumarin in flavourings and other food ingredients with flavouring properties - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC)
View page or View pdf
EPI System: View
NIOSH International Chemical Safety Cards: search
NLM Hazardous Substances Data Bank: Search
Chemical Carcinogenesis Research Information System: Search
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
Carcinogenic Potency Database: Search
EPA GENetic TOXicology: Search
Env. Mutagen Info. Center: Search
NLM Developmental and Reproductive Toxicity: Search
EPA Substance Registry Services (TSCA): 91-64-5
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 323
National Institute of Allergy and Infectious Diseases: Data
SCCNFP: opinion
WISER: UN 2811
WGK Germany:1
 chromen-2-one
Chemidplus: 0000091645
EPA/NOAA CAMEO:hazardous materials
RTECS: 91-64-5
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References:
 chromen-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 91-64-5
Pubchem (cid): 323
Pubchem (sid): 134971583
Flavornet: 91-64-5
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
FDA Everything Added to Food in the United States (EAFUS): View
CHEBI: View
CHEMBL: View
Golm Metabolome Database: Search
Metabolomics Database: Search
KEGG (GenomeNet): C05851
HMDB (The Human Metabolome Database): HMDB01218
Export Tariff Code: 2932.21.0000
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
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Potential Blenders and core components note
 acetoinFL/FR
 acetophenoneFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 angelica root oilFL/FR
 animal carbolactoneFR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 armoise oilFR
 benzaldehydeFL/FR
siam benzoin resinoidFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl salicylateFL/FR
 benzylidene acetoneFL
isobutyl cinnamateFL/FR
isobutyl salicylateFL/FR
 cananga oilFL/FR
 caramel furanoneFL
 croton eluteria bark oilFL/FR
 apium graveolens seed oil indiaFL/FR
 civet absoluteFL/FR
 copaiba balsam oilFL/FR
 costus valerolactoneFR
 cubeb oilFL/FR
 dihydrojasmoneFL/FR
 diphenyl methaneFL/FR
 ethyl cinnamateFL/FR
 ethyl maltolFL/FR
 ethyl vanillinFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 frankincense oilFL/FR
 galbanum oilFL/FR
 ginger root oil chinaFL/FR
 guaiacwood oilFL/FR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl diethyl acetalFR
 heptyl heptanoateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hydroxycitronellalFL/FR
 immortelle absoluteFL/FR
 indoleFL/FR
 cistus ladaniferus resinoidFR
abrialis lavandin oilFL/FR
 lavender oilFL/FR
 linalyl acetateFL/FR
 levisticum officinale root oilFL/FR
 methyl (E)-cinnamateFL/FR
para-methyl acetophenoneFL/FR
 methyl cedryl ketoneFL/FR
6-methyl coumarinFL
beta-naphthyl ethyl etherFL/FR
beta-naphthyl methyl etherFL/FR
alpha-naphthyl methyl ketoneFL/FR
 nerolidolFL/FR
 nutmeg oilFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 origanum oil greeceFL/FR
 orris rhizome absolute (iris pallida)FL/FR
 palmarosa oilFL/FR
 patchouli ethanoneFR
 patchouli oilFL/FR
 peru balsam oilFL/FR
 phenethyl phenyl acetateFL/FR
3-phenyl propionaldehydeFL/FR
 raspberry ketoneFL/FR
 rosemary oil spainFL/FR
 sandalwood oilFL/FR
 santallFR
 spruce needle oil canadaFL/FR
 styrax resinoid (liquidambar styraciflua)FL/FR
 tobacarol (IFF)FR
 tolu balsamFL/FR
 tonka bean absoluteFR
 treemoss absoluteFR
 vanilla bean absolute (vanilla planifolia)FL/FR
 vanillyl acetateFL/FR
 veramoss (IFF)FR
 vetiver oil haitiFL/FR
 vetiverolFL/FR
 watermelon ketoneFR
 woody acetateFR
(Z)-woody amyleneFR
 woody propanolFR
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Potential Uses:
 a suma 
 acacia cassie farnesianaFR
 aimant 
 aldehydicFR
 allspiceFR
 almondFR
 amberFR
 ambrene 
 ambrosia 
 angel 
 apricotFR
 azaleaFR
 baby powderFR
 balsamFR
 bananaFR
 bay rumFR
 bayberryFR
 beeswax cire d'abeilleFL/FR
 benzoinett 
 blue grass 
 blue mist 
 bluebell 
 bubble gumFR
 carnation dianthus oeilletFR
 cassiaFR
 cedarFR
 chanel #5 
 cherryFR
 cherry blossomFR
 chocolate cocoa 
 christmas blendsFR
 chypreFR
 clover trefle le'trefle incarnatFR
 coconutFR
 coconut tropicalFR
 cologneFR
 coronillaFR
 crabapple blossomFR
 deertongueFR
 elder flowerFR
 emeraude 
 erica 
 evergreenFR
 fern fougereFR
 fetesFR
 fir needle pine needleFL/FR
 fixer 
 floralFR
 forest pine forestFR
 frangipanni plumeriaFR
 gardeniaFR
 gingerbreadFR
 grass sweetFR
 hawthornFR
 hay new mown hay foin coupeFR
 heliotropeFR
 herbalFR
 honeysuckle chevrefeuilleFR
 immortelle helichrysum everlastingFL/FR
 jasminFR
 je reviens 
 jicky 
 juniper berryFR
 lavenderFR
 leather russianFR
 lemonFR
 limeFR
 majaFR
 meadow countryFR
 melonFR
 mimosaFR
 mintFR
 muskFR
 my sin 
 nemesia 
 nut 
 ophira 
 opoponaxFL/FR
 orange blossomFR
 orchidFR
 orientalFR
 origan 
 outdoors freshFR
 papayaFR
 passion blossomFR
 pennyroyalFL/FR
 pina coladaFR
 poppy redFR
 powderFR
 presence 
 pumpkin pieFR
 rainFR
 sandalwoodFR
 sassafrasFR
 scandal 
 shalimar 
 softener 
 sweet peaFR
 tabu 
 tide 
 tobaccoFR
 tonka beanFR
 tuberoseFR
 valerianFL/FR
 vanillaFR
 violetFR
 vol de nuit 
 wallflowerFR
 windsor soap 
 wisteria wistaria glycineFR
 woodruff asperulaFR
 woodyFR
 ylang ylangFR
 zibeline 
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Natural Occurrence in: note
 bilberry - 0.0005 mg/kg
GRIN Trop Picture
 cassia leaf oil - up to 83,300 mg /kg
GRIN Trop Picture
 champaca concrete @ 0.01%
Data  GC  GRIN Trop Picture
 cichorium intybus l. root extract @ 0.20%
Data  GC  GRIN Trop Picture
 cinnamon bark oil - 7000 mg/kg
GRIN Trop Picture
 cinnamon bark oil (cinnamomum zeylanicum blume) india @ 0.41%
Data  GC  GRIN Trop Picture
 cinnamon leaf oil - 40,600 mg/kg
GRIN Trop Picture
 cinnamon twig oil @ 0.32%
Data  GC  GRIN Trop Picture
 honey buckwheat honey
PbMd 
 lavandin absolute grosso @ 7.70%
Data  GC  GRIN Trop Picture
 lavandin water (lavandula hydrida) @ 0.08%
Data  GC  GRIN Trop Picture
 lavender oil - 20 mg/kg
GRIN Trop Picture
 lavender spike water @ 0.06%
Data  GC  GRIN Trop Picture
 lavender water bulgaria @ 0.19%
Data  GC  GRIN Trop Picture
 melilot
GRIN Trop Picture
 peppermint oil - 20 mg/kg
GRIN Trop Picture
 tea green tea - 1.2 – 1.7 mg/kg
 tonka bean
GRIN Trop Picture
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Synonyms:
 benzo-alpha-pyrone
2H-benzo(b)pyran-2-one
2H-benzo[b]pyran-2-one
2-oxo-1,2-benzopyran
2-oxo-2H-1-benzopyran
o-oxo-1,2-benzopyran
ortho-oxo-1,2-benzopyran
1-benzopyran-2-one
2H-benzopyran-2-one
2H-1-benzopyran-2-one
2H-1-benzopyran, 2-oxo-
1,2-benzopyrone
 chromen-2-one
2H-chromen-2-one
 chromenone
cis-o-coumaric acid anhydride
 coumarin (ex tonka beans)
 coumarin crystals
 coumarin natural
 coumarin powder 60 mesh
 coumarin, chinese
 coumarin, japan
 coumarine
 coumarine ( ex china )
 coumarine rhodiantal
(Z)-o-coumarinic acid lactone
(Z)-ortho-coumarinic acid lactone
 coumarinic anhydride
 coumarinic lactone
 cumarin
o-hydroxycinnamic acid delta-lactone
ortho-hydroxycinnamic acid delta-lactone
o-hydroxycinnamic acid lactone
ortho-hydroxycinnamic acid lactone
o-hydroxycinnamic lactone
ortho-hydroxycinnamic lactone
3-(2-hydroxyphenyl)-2-propenoic d-lactone
3-(2-hydroxyphenyl)-delta-lactone
2-propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone
2-propenoic acid, 3-(2-hydroxyphenyl)-d-lactone
 tonka bean camphor
Synonyms   Articles   Notes   Search   Top
Articles:
PubMed: Effect of flavors on the viscosity and gelling point of aqueous poloxamer solution.
PubMed: Quantification of flavor-related compounds in the unburned contents of bidi and clove cigarettes.
PubMed: Biocatalytic production of dihydrocoumarin from coumarin by Saccharomyces cerevisiae.
PubMed: Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis.
PubMed: Concentrations of nine alkenylbenzenes, coumarin, piperonal and pulegone in Indian bidi cigarette tobacco.
PubMed: Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey.
PubMed: Constituents of the essential oil of the Cinnamomum cassia stem bark and the biological properties.
PubMed: Solid phase microextraction of alkenylbenzenes and other flavor-related compounds from tobacco for analysis by selected ion monitoring gas chromatography-mass spectrometry.
PubMed: NTP Toxicology and Carcinogenesis Studies of Coumarin (CAS No. 91-64-5) in F344/N Rats and B6C3F1 Mice (Gavage Studies).
PubMed: Reactions in selected patients to 22 fragrance materials.
PubMed: Full evaporation dynamic headspace and gas chromatography-mass spectrometry for uniform enrichment of odor compounds in aqueous samples.
PubMed: Volatiles of French ferns and "fougère" scent in perfumery.
PubMed: Volatile components of whole and different plant parts of bastard balm (Melittis melissophyllum L., Lamiaceae) collected in Central Italy and Slovakia.
PubMed: Predication of Japanese green tea (Sen-cha) ranking by volatile profiling using gas chromatography mass spectrometry and multivariate analysis.
PubMed: Characterization and potential uses of Copaifera langsdorfii seeds and seed oil.
PubMed: Roles of the mushroom bodies in olfactory learning and photoperiodism in the blow fly Protophormia terraenovae.
PubMed: Metabolism and biochemical effects of nicotine for primary care providers.
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Picture of molecule
Similar Items: note
6-amyl-alpha-pyrone
4,6-dimethyl-alpha-pyrone
(±)-dihydromint lactone
tonka ketone
tonka furanone
gamma-hexalactone
tonkavert
Soluble in:
 alcohol
 kerosene
 paraffin oil
 water, 1900 mg/L @ 20 °C (exp)
Insoluble in:
 water
 isopropyl myristate
Stability:
 non-discoloring
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