alpha-guaiene
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IUPAC name :1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
InChI :InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3
InChIKey :ADIDQIZBYUABQK-UHFFFAOYAS
SMILES :CC1CCC(CC2=C1CCC2C)C(=C)C
cas number :3691-12-1
coe number :11003
fl. number :01.023
molar refractivity :66.33 ± 0.4 cm3
parachor :531.2 ± 6.0 cm3
index of refraction :1.492 ± 0.03
surface tension :29.2 ± 5.0 dyne/cm
density :0.89 ± 0.1 g/cm3
polarizability :26.29 ± 0.5 10-24cm3
XlogP : 3.70
molecular weight : 204.3510600 (IUPAC)
formula :C15 H24
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor strength :medium
odor description :
at 100.00 %.  		sweet woody balsam peppery
properties :
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89700 to 0.90300 @ 25.00 °C.
pounds per gallon - calc. : 7.464 to 7.514
refractive index :1.49300 to 1.49900 @ 20.00 °C.
boiling point : 281.00 to 282.00 °C. @ 760.00 mm Hg
flash point : 232.00  °F.  TCC  ( 111.11 °C. )
logP (o/w) : 6.58
safety :
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) :1.20 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3700 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for alpha-guaiene usage levels up to :
  2.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
 
 
 
 1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
chemidplus :003691121
EPA Substance Registry Services :3691-12-1
references :
 1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
fl. number :01.023
NIST Chemistry WebBook :379829807
pubchem :684355
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2,8-dimethyl-5-isopropenyl bicyclo(5.3.0)dec-1(7)-ene
1,4-dimethyl-7-isopropenyl-delta-9,10-octahydroazulene
1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
 guaia-1(5),11-diene
1(5),11-guaiadiene
(-)-alpha-guaiene
(1S-(1.alpha.,4.alpha.,7.alpha.))- 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methyl ethenyl) azulene
(1S,4S,7R)- 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methyl ethenyl) azulene
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 guaiacwood
natural occurrence in :
data pageagarwood oil @ 0.10%
data pagearmoise oil morocco @ 3.1%
data pagebasil absolute sweet @ 0.20%
data pagecallitris intratropica wood oil australia @ 0.60%
data pagecassinia laevis flower oil australia @ 0.30%
data pagecassinia laevis leaf oil australia @ 0.50%
data pageeucalyptus globulus bud oil @ 0.29%
data pageeucalyptus globulus fruit oil @ 0.39%
data pagegalangal root oil @ 0.72%
data pagegeranium oil rwanda @ 0.45%
data pagegeranium rose-scented oil (pelargonium spp.) cuba @ 7.20%
data pagehinoki root oil @ 0.39%
data pagehinoki wood oil @ 0.12%
data pagelaurel leaf oil turkey @ 0.10%
data pagemandarin oil uruguay @ trace%
mango - 1.5 mg/kg
data pagepatchouli oil china @ 8.82%
data pagepepper oil black india @ 0.10%
data pagepinus sylvestris l. needle oil estonia @ 0.10%
data pagerose oil otto bulgaria @ 0.50%
data pagesage oil dalmatian @ 0.10%
data pagewormseed oil spain @ 0.24%
data pagewormwood oil annus france @ 2.24-14.73%



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