alpha-bisabolene
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IUPAC name :1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
InChI :InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3
InChIKey :YHBUQBJHSRGZNF-UHFFFAOYAY
SMILES :CC1=CCC(CC1)C(=CCC=C(C)C)C
cas number :17627-44-0
(EINECS) number :241-610-9
fema number :3331
fl. number :01.027
molar refractivity :68.75 ± 0.3 cm3
parachor :550.9 ± 6.0 cm3
index of refraction :1.490 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :0.859 ± 0.06 g/cm3
polarizability :27.25 ± 0.5 10-24cm3
XlogP : 4.00
XlogP3-AA : 5.20
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 %.  		balsamic spicy
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91200 to 0.91800 @ 25.00 °C.
pounds per gallon - calc. : 7.589 to 7.639
refractive index :1.48300 to 1.48900 @ 20.00 °C.
boiling point : 276.00 to 277.00 °C. @ 760.00 mm Hg
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 6.60
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) :0.024 (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-bisabolene usage levels up to :
  6.0000 % 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-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
(EINECS) number :241-610-9
chemidplus :017627440
EPA Substance Registry Services :17627-44-0
references :
 1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
fl. number :01.027
NIST Chemistry WebBook :17627440
pubchem :663451
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 bisabola-1,8,12-triene
1,8,12-bisabolatriene
4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl cyclohexene
 methyl methyl cyclohexenyl heptadiene
6-methyl-2-(4-methyl cyclohex-3-enyl) hept-2,5-diene
1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 agrumen nitrile
isobutyl (E,E)-2,4-decadienamide
sec-butyl-3-methyl but-2-ene thioate
 calamenene
 carrot leaf oil
 carrot weed oil
 carvacryl ethyl ether
 carvacryl methyl ether
 cinnamaldehyde dimethyl acetal
 cinnamyl benzoate
 copaiba balsam oil
 coriander seed absolute
 coriander seed concrete
 coriander seed oil
(-)-cubenol
 cuminyl alcohol
 currant bud absolute black
2,4-dimethyl anisole
2-heptanone
 herbal acetal
 hexyl 3-mercaptobutanoate
 marjoram oil sweet cyprus
 marjoram oil sweet egypt
 marjoram oil sweet morocco
para-menth-1-en-9-al
1-para-menthen-9-yl acetate
T-muurolol
 myrrh resinoid
3-nonanol
3-octen-2-one
 opoponax oil
 opoponax resinoid
 parsley seed oil
 patchouli absolute
 perillyl acetate
 privet dioxane
 saffron indenone
 safranal
 thymyl methyl ether
(odor and/or flavor) used in :
 bergamot
 lemon
 myrrh
 neroli
natural occurrence in :
data pagebasil absolute sweet @ 0.32%
data pagebasil oil sweet egypt @ 1.29%
data pagecarrot seed oil @ 3.00%
data pagecelery seed oil egypt @ 0.12%
data pageguava fruit oil reunion @ 0.60%
data pagelaurel leaf oil turkey @ 0.20%
data pagethyme oil red CO2 extract spain @ 0.8%
data pagethyme oil wild or creeping france @ 0.05%



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