delta-elemene
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IUPAC name :4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
InChI :InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3
InChIKey :MXDMETWAEGIFOE-UHFFFAOYAH
SMILES :CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
cas number :20307-84-0
coe number :10996
fl. number :01.039
molar refractivity :69.90 ± 0.3 cm3
parachor :551.9 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :30.6 ± 3.0 dyne/cm
density :0.870 ± 0.06 g/cm3
polarizability :27.71 ± 0.5 10-24cm3
XlogP : 4.20
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 %.  		woody
properties :
appearence :colorless to yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85600 to 0.86200 @ 25.00 °C.
pounds per gallon - calc. : 7.123 to 7.173
refractive index :1.48000 to 1.48600 @ 20.00 °C.
boiling point : 254.00 to 255.00 °C. @ 760.00 mm Hg
boiling point : 107.00 °C. @ 10.00 mm Hg
flash point : 211.00  °F.  TCC  ( 99.44 °C. )
logP (o/w) : 6.45
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) :0.012 (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 delta-elemene usage levels up to :
  3.0000 % 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) : 4.0000025.00000
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
 
 
 
 4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
chemidplus :020307840
EPA Substance Registry Services :20307-84-0
references :
 4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
fl. number :01.039
NIST Chemistry WebBook :2861034751
pubchem :666094
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
1,3,6-elematriene
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
(3R-(E))-4-ethenyl-4-methyl-3-(1-methyl ethenyl)-1-(1-methyl ethyl) cyclohexene
(3R-trans)-4-ethenyl-4-methyl-3-(1-methyl ethenyl)-1-(1-methyl ethyl) cyclohexene
(1S,2R)-(-)-2-isopropenyl-1-vinyl-para-menth-3-ene
natural occurrence in :
data pageangelica root oil @ 0.42%
data pagebaccharis coridifolia oil argentina @ 0.10%
data pagebasil oil CO2 sweet @ trace%
data pagebasil oil sweet @ trace%
data pagebergamot oil @ 0.000-0.007%
data pageboronia absolute @ 0.01%
data pagecajuput oil vietnam @ trace%
data pagecalamus leaf oil @ 0.21%
data pagecalamus root oil mongolia @ 0.50%
data pagecananga leaf oil @ 1.1%
data pagecassis bud oil @ trace-0.24%
data pagecedrela wood oil @ 0.44%
data pagechamomile oil morocco @ 0.70%
data pagecitronella oil ceylon @ 0.03%
data pagecitronella oil china @ 0.01%
data pagecitronella oil java @ 0.01%
data pageclary sage oil spain @ trace%
data pagecroton cajucara benth. leaf oil brazil @ 0.30%
data pagecroton flavens l. (welensali) leaf oil curacao @ 0.30%
data pagecubeb oil @ 0.10%
data pagecurcuma amada roxb. rhizome oil india @ 0.20%
data pagecurry wood leaf oil australia @ 0.40%
data pageginger root oil china @ 0.10%
data pageginger root oil CO2 extract australia @ 0.23%
data pageguava leaf oil cuba @ trace%
data pagejambu flower oil brazil @ 0.30%
data pagekachur oil @ 0.20%
data pagelavender oil france @ trace%
data pagelime oil distilled mexico @ 0.06%
data pagelime oil distilled peru @ 0.05%
data pagelime oil expressed florida @ 0.1%
mandarin juice - trace amount
data pagemandarin oil uruguay @ 0.01%
data pagemarjoram oil sweet cuba @ trace%
data pagemarjoram oil sweet cyprus @ trace-0.20%
data pagemarjoram oil sweet turkey @ 0.03-0.04%
data pagemarsypianthes chamaedrys (vahl) kuntze oil brazil @ 2.50%
data pagemikan peel oil @ trace%
data pagemikania cordata (burm. f.) b.l. robinson var. cordata leaf oil france @ 0.50%
data pageocimum gratissimum l. oil brazil @ 0.17%
data pageorange peel oil bitter china @ 0.01%
data pagepatchouli oil china @ 0.04%
data pagepepper oil black india @ 0.10%
data pagephlomis fruticosa l. flower oil greece @ 0.20%
data pagephoebe oil brazil @ 0.06%
data pagepiper cernum vell. var. cernum yuncker leaf oil brazil @ 0.20%
data pagepolyalthia australis (benth.) jessup leaf oil australia @ 0.40%
data pagesalvia atropatana bunge oil iran @ 1.10%
data pagesavin oil @ 0.36%
data pagesideritis montana l. oil bulgaria @ 5.60%
data pagesideritis scardica l. oil bulgaria @ 0.80%
data pagesideritis syriaca l. oil bulgaria @ 1.50%
data pagetagete oil CO2 extract @ 3.00%
data pagevalerian root oil @ 0.2-2.9%
data pagevalerian root oil CO2 extract china @ 0.08%
data pagevassoura oil @ 0.40%
data pageyarrow oil @ 0.10%
data pageylang ylang oil CO2 extract @ 0.02%
data pageyuzu peel oil c.p. @ 0.01-0.02%
data pageyuzu peel oil CO2 extract @ 0.01-0.02%



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