whiskey lactone
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IUPAC name :5-butyl-4-methyloxolan-2-one
InChI :InChI=1/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3
InChIKey :WNVCMFHPRIBNCW-UHFFFAOYAN
SMILES :CCCCC1C(CC(=O)O1)C
cas number :39212-23-2
(EINECS) number :254-357-4
fema number :3803
coe number :10535
jecfa number :437
fl. number :10.053
molar refractivity :43.48 ± 0.3 cm3
parachor :382.3 ± 6.0 cm3
index of refraction :1.434 ± 0.02
surface tension :27.5 ± 3.0 dyne/cm
density :0.936 ± 0.06 g/cm3
polarizability :17.23 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 156.2221400
formula :C9 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2932.29.6000
fda reg :unspecified

Suppliers :
Advanced Biotech :whiskey lactone
98% min. (mixed isomers) synthetic
Odor:  Harsh woody maple
Fontarome :WHISKEY LACTONE
Odor:  Warm cocoa, wine-like, maple effect of excellent tenacity
John D. Walsh :Methyl Octalactone
Penta :whiskey lactone
PFW :METHYL OCTALACTONE™
≥96% (sum of isomers)
Odor:  has an intense sweet odour, reminiscent of coumarin and maple.
Sigma-Aldrich-SAFC :Whiskey lactone
≥98%
Odor:  coconut; green

organoleptics :
odor type :tonka
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  
tonka coumarin coconut toasted nutty celery burnt
substantivity :59 hour(s) at 100.00 %

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.95900 to 0.96700 @ 20.00 °C.
pounds per gallon - calc. : 7.989 to 8.056
refractive index :1.44100 to 1.44700 @ 20.00 °C.
boiling point : 93.00 to 94.00 °C. @ 5.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 1.81

safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for whiskey lactone usage levels up to :
  5.0000 % in the fragrance concentrate.

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
 
 
 
 5-butyl-4-methyloxolan-2-one
(EINECS) number :254-357-4
chemidplus :039212232
EPA Substance Registry Services :39212-23-2

references :
 5-butyl-4-methyloxolan-2-one
fl. number :10.053
jecfa number :437
NIST Chemistry WebBook :1859732176
pubchem :205086

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (2007)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
5-butyl dihydro-4-methyl furan-2(3H)-one
5-butyl dihydro-4-methyl-2(3H)-furanone
5-butyl-4-methyl dihydro-2(3H)-furanone
5-butyl-4-methyloxolan-2-one
 hydroxy-3-methyl octanoic acid lactone
4-hydroxy-3-methyl octanoic acid lactone
 methyl octalactone
3-methyl-4-octanolide
beta-methyl-alpha-octalactone
3-methyl-gamma-octalactone
 oak lactone

soluble in :
 alcohol

insoluble in :
 water

stability :
 alcohol, good
 cream rinse, excellent
 deo pump spray, good
 detergent powder, good
 fabric softener, good
 hand cream, excellent
 liquid bleach, moderate
 liquid detergent, good
 shampoo, good
 soap, good

(odor and/or flavor) blends with :
 acetoin
 acetophenone
isoamyl salicylate
6-amyl-alpha-pyrone
 amyris wood oil
 angelica root oil
para-anisaldehyde
para-anisyl alcohol
 armoise oil
 benzoin resinoid
 benzyl cinnamate
 benzyl isoeugenol
 benzyl salicylate
 benzylidene acetone
isobutyl cinnamate
isobutyl salicylate
 cananga oil
 caramel furanone
 cascarilla bark oil
 cedarwood oils
 celery seed oil
 civet absolute
 coconut
 coconut decanone
 coconut naphthalenone
 copaiba balsam oil
 costus valerolactone
 coumane
 cubeb oil
 deertongue absolute
 deertongue concrete
 deertongue oleoresin
 dihydrojasmone
 diphenyl methane
 ethyl cinnamate
 ethyl maltol
 ethyl vanillin
isoeugenyl acetate
 fir balsam absolute
 floral pyranol
 flouve absolute
 frankincense oil
 galbanum oil
 ginger root oil
 guaiacwood oil
 hay absolute
 heliotropin
 heliotropyl acetone
 heliotropyl diethyl acetal
 heptyl heptanoate
alpha-hexyl cinnamaldehyde
 hydroxycitronellal
 immortelle absolute
 ionones
 labdanum resinoid
 lavandin oil
 lavender oil
 linalyl acetate
 lovage root oil
 methyl acetophenone
 methyl cedryl ketone
 methyl cinnamate
6-methyl coumarin
7-methyl coumarin
 methyl ionones
alpha-methyl naphthyl ketone
 musks
beta-naphthyl ethyl ether
beta-naphthyl methyl ether
 nerolidol
 nutmeg oil
 oakmoss absolute
 ocean propanal
 origanum oil
 orris absolute
 palmarosa oil
 patchouli ethanone
 patchouli oil
 peru balsam oil
 phenethyl phenyl acetate
3-phenyl propionaldehyde
 phthalide
 raspberry ketone
 rosemary oil
 sandalwood oil
 santall
 spruce oil
 styrax resinoid
 tobacco dodecane
 tolu balsam
 tonka bean absolute
 tonka ketone
 treemoss absolute
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 vetiverol
 woody acetate
 woody amylene
 woody propanol

(odor and/or flavor) used in :
 chocolate cocoa
 coconut
 floral
 fruit
 maple
 powder
 whiskey
 woody

natural occurrence in :
cognac
malt irish malt
rum
sherry
whiskey bourbon whiskey
whiskey scotch whiskey
wine port wine



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