alpha-humulene
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IUPAC name :(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
InChI :InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
InChIKey :FAMPSKZZVDUYOS-HRGUGZIWBF
cas number :6753-98-6
(EINECS) number :229-816-7
beilstein number :3240075
coe number :11004
fl. number :01.043
molar refractivity :68.26 ± 0.3 cm3
parachor :552.9 ± 6.0 cm3
index of refraction :1.459 ± 0.02
surface tension :24.1 ± 3.0 dyne/cm
density :0.819 ± 0.06 g/cm3
polarizability :27.06 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 204.3510600 (IUPAC)
formula :C15 H24
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Citrus and Allied Essences :clove oil fraction
(alpha humulene 60%)
Penta :a-caryophyllene
organoleptics :
odor type :woody
odor strength :medium
odor description :
at 100.00 %.  		woody
properties :
appearence :pale yellowish green clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88900 to 0.89500 @ 25.00 °C.
pounds per gallon - calc. : 7.397 to 7.447
refractive index :1.49900 to 1.50500 @ 20.00 °C.
boiling point : 99.00 to 100.00 °C. @ 3.00 mm Hg
boiling point : 166.00 to 168.00 °C. @ 760.00 mm Hg
flash point : 194.00  °F.  TCC  ( 90.00 °C. )
logP (o/w) : 6.95
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.
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 36 - Wear suitable protective clothing.
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-humulene usage levels up to :
  4.0000 % 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
Cancer Citations :Search
Toxicology Citations :Search
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
(EINECS) number :229-816-7
RTECS :GZ4817500 for 6753-98-6
chemidplus :006753986
EPA Substance Registry Services :6753-98-6
references :
 (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
fl. number :01.043
NIST Chemistry WebBook :3715577185
pubchem :165784
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
alpha-caryophyllene
3,7,10-humulatriene
 humulene
(±)-alpha-humulene
(1E,4E,8E)-2,6,6,9-tetramethyl 1,4,8-cycloundecatriene
1,5,5,8-tetramethyl cycloundeca-3,7,10-triene
(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
(E,E,E)-2,6,6-(9-tetrametyl)-1,4,8-cycloundecatriene
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 clove
 spice
natural occurrence in :
data pageallamanda cathartica linn. flower oil brazil @ 0.90%
data pagealpinia galanga oil @ 0.60%
data pageamyris wood oil @ <0.10%
data pageangelica root oil @ 0.54%
data pageangelica seed oil @ 1.30%
data pagearmoise oil morocco @ trace%
data pageartemisia campestris spp. glutinosa flower oil italy @ 1.40%
data pageartemisia variabilis flower oil italy @ 0.10%
artichoke - up to 0.0002 mg/kg
data pagebaccharis coridifolia oil argentina @ 0.40%
data pagebasil absolute sweet @ 0.22%
data pagebasil oil CO2 sweet @ 0.62%
data pagebasil oil sweet @ 6.00%
data pagebasil oil sweet egypt @ 0.22%
data pagebasil oil sweet poland @ 0.78%
data pagebasil oil var. glabratum turkey @ 0.46%
data pagebay leaf oil @ 0.15-1.31%
data pagebay leaf oil clove @ 0.2%
data pagebergamot oil @ 0.009-0.045%
data pageblood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.006%
data pageblood orange oil (citrus sinensis l. var. tarocco) italy @ 0.005%
data pageblood orange oil italy @ 0.008%
data pageboronia absolute @ 0.03%
data pagecabocla flower oil brazil @ 0.80%
data pagecajuput oil @ 0.4%
data pagecajuput oil vietnam @ 1.6%
data pagecalamus leaf oil @ 0.07%
data pagecananga fruit oil @ trace%
data pagecananga leaf oil @ 6.3%
data pagecananga oil china @ 0.27%
carrot - 0.12 mg/kg
data pagecarrot leaf oil @ 0.70%
data pagecarrot seed oil @ 0.31%
data pagecarrot seed oil @ 1.13%
data pagecarrot seed oil spain @ 0.24-0.61%
data pagecarrot weed oil @ 2.00%
data pagecassia bark oil china @ 0.85%
data pagecassia leaf oil china @ 0.85%
data pagecassis bud oil @ trace-2.00%
data pagecedrela wood oil @ 2.10%
data pagecelery leaf oil @ trace%
data pagecelery seed oil CO2 extract india @ 0.03%
data pagecelery seed oil egypt @ 0.13%
data pagecelery seed oil india @ 0.05%
data pagechampaca concrete @ trace%
cheese - up to 0.12 mg/kg
data pagecinnamomum fragrans baillon leaf oil madagascar @ 0.20%
data pagecinnamomum fragrans baillon leaf oil madagascar @ 0.90%
data pagecinnamon bark oil (cinnamomum zeylanicum blume) india @ 0.28%
data pagecinnamon bark oil (cinnamomum zeylanicum blume) sri lauka @ 0.20-0.62%
data pagecinnamon bark oil ceylon @ 0.85%
data pagecinnamon fruit oil india @ 2.8-3.1%
data pagecinnamon leaf oil ceylon @ 0.12%
data pagecinnamon twig oil @ 0.19%
data pagecitronella oil ceylon @ 0.21%
data pagecitronella oil china @ 0.12%
data pagecitronella oil java @ 0.13%
data pagecitronella oil zimbabwe @ 0.43%
data pageclary sage oil greece @ 0.10%
data pageclausena anisata hook. f. leaf oil @ 0.00-0.73%
data pageclove bud oil @ 1.06%
data pageclove leaf oil @ 1.39%
data pageclove stem oil india @ 1.53%
data pagecroton cajucara benth. leaf oil brazil @ 1.40%
data pagecroton flavens l. (welensali) leaf oil curacao @ 1.50%
data pagecubeb oil @ 0.45%
currant black currant - up to 0.09 mg/kg
data pagecurry fruit oil india @ 0.60%
data pagecurry leaf oil india @ 1.20%
data pagecurry wood leaf oil australia @ 0.50%
data pagecypress cone oil egypt @ 0.1%
data pagecypress oil @ trace-0.23%
data pageechinophora cinerea oil iran @ 0.10%
data pageelyonurus muticus (sprengel) o.kuntze leaf oil brazil @ 4.00%
data pageerigeron graveolens l. oil iran @ 0.60%
data pageeucalyptus globulus bud oil @ trace%
data pageeucalyptus globulus fruit oil @ trace%
data pageeucalyptus globulus pseudoglobulus oil @ 0.55%
data pagefeatherfew leaf oil @ trace%
data pagefir needle oil canada @ 0.06-0.60%
data pagefir needle oil siberia @ 0.33%
data pagefleabane oil @ 0.10%
data pagegalangal root oil @ 0.11%
data pagegeranium leaf oil india @ 0.40%
data pagegeranium petiole oil india @ 0.30%
data pagegeranium rose-scented oil (pelargonium spp.) cuba @ 0.70%
data pagegeranium stem oil india @ 0.30%
grapefruit juice - 0.20 mg/kg
data pagegrapefruit oil c.p. @ 0.02%
data pagegrapefruit oil c.p. @ 0.02%
data pagegrapefruit oil c.p. @ 0.03%
data pagegrapefruit oil c.p. italy @ 0.03%
data pagegrapefruit oil c.p. russia @ 0.02%
data pagegrapefruit oil c.p. russia @ 0.05%
data pagegrapefruit oil c.p. russia @ 0.08%
data pagegrapefruit oil c.p. russia @ 0.75%
data pagegrapefruit oil california @ 0.10%
data pagegrapefruit oil CO2 extract @ 0.31%
guava - up to 1.05 mg/kg
data pageguava fruit oil reunion @ 3.20%
data pageguava leaf oil cuba @ 3.10%
data pagehelichrysum arenarium (l.) moench oil hungary @ 0.50%
data pagehelichrysum italicum oil america @ 0.06%
data pagehinoki root oil @ 0.39%
data pagehinoki wood oil @ 0.03%
data pageho leaf oil @ 0.17%
hop oil
data pagehyptis suaveolens (l.) poit. oil mali @ 0.70-1.80%
data pagehyssop oil @ 0.1%
data pagejambu flower oil brazil @ 2.10%
data pagejuniper berry oil @ 2.20%
data pagejuniper branch oil @ 1.00%
data pagekachur oil @ 0.30%
data pagelabdanum leaf oil @ trace%
data pagelaurel leaf oil turkey @ 0.10%
data pagelaurel leaf oil turkey @ 1.30%
data pagelavandin oil abrialis @ 0.43%
data pagelavandin oil grosso @ 0.17%
data pagelavender oil greece @ 0.25%
data pagelavender oil spike france @ 0.16%
data pagelavender oil spike spain @ 0.30%
data pagelemon oil california @ 0.02%
data pagelemon oil expressed italy @ 1.20%
data pagelemon verbena oil turkey @ 0.51%
data pagelemongrass oil @ 0.18%
data pagelemongrass oil @ 0.19%
data pagelime oil distilled mexico @ 0.09%
data pagelime oil distilled peru @ 0.08%
data pagelime oil expressed florida @ trace%
data pagelippia aff. gracillis h.b.k. leaf oil brazil @ 0.50%
data pagemace oil east india @ 0.03%
mandarin - 0.0004 mg/kg
data pagemandarin oil avana @ 0.03%
data pagemandarin oil italy @ trace%
data pagemandarin oil uruguay @ 0.02%
mango - up to 1.30 mg/kg
data pagemanuka var. eximium oil australia @ 0.40%
data pagemarjoram oil sweet cuba @ 0.27%
data pagemarjoram oil sweet cyprus @ 0.20-0.60%
data pagemarjoram oil sweet iran @ 0.20%
data pagemarjoram oil sweet morocco @ 0.64%
data pagemarjoram oil sweet turkey @ 0.00-0.02%
data pagemarjoram pot oil turkey @ 0.04-0.36%
data pagemarsypianthes chamaedrys (vahl) kuntze oil brazil @ 4.40%
data pagemastic fruit oil @ 0.93%
data pagemastic leaf oil @ 2.89%
data pagemastic oil @ 0.05%
data pagemayur pankh fruit oil himalaya @ 0.30%
data pagemelissa oil slovak republic @ 0.13%
data pagementha longifolia (l.) huds. oil jordan @ 0.10%
data pagemikan peel oil @ 0.10%
data pagemikania cordata (burm. f.) b.l. robinson var. cordata leaf oil france @ 6.10%
data pagemyrrhinium atropurpureum schott leaf oil brazil @ 0.70%
data pagemyrtle oil @ 0.11%
data pagenepeta betonicifolia c.a. meyer oil turkey @ 0.50%
data pageneroli bigarde oil france @ trace%
data pageniaouli oil egypt @ 0.40%
nutmeg - trace amount
data pageocimum gratissimum l. oil brazil @ 1.43%
orange juice - up to 0.01 mg/kg
data pageorange peel oil bitter china @ 0.02%
data pageorange peel oil sweet c.p. blond italy @ 0.004%
data pageorange peel oil sweet c.p. blond italy @ 0.004%
data pageorange peel oil sweet c.p. blond italy @ 0.005%
data pageorange peel oil sweet c.p. blond italy @ 0.005%
data pageorange peel oil sweet c.p. blond italy @ 0.006%
data pageoregano oil mexico @ 2.10%
data pageorthodon dianthera maxim. oil vietnam @ 23.80%
data pagepalmarosa oil @ 0.10%
data pageparsley leaf oil cuba @ 0.03%
data pageparsley leaf oil egypt @ 0.53%
data pagepennyroyal oil @ 1.10%
data pagepennyroyal oil cuba @ 0.27%
data pagepepper oil black india @ 0.60%
data pagepepper tree berry oil @ 0.58%
data pagepepper tree leaf oil @ 0.39%
data pagepeppermint oil CO2 extract @ trace%
data pagepeppermint oil mongolia @ 0.18%
data pagepetitgrain bergamot oil @ 0.90%
data pagepetitgrain bigarade oil @ 0.10%
data pagepetitgrain combava oil @ trace%
data pagepetitgrain grapefruit oil @ 0.50%
data pagepetitgrain mandarin oil @ trace%
data pagephlomis fruticosa l. flower oil greece @ 1.20%
data pagephoebe oil brazil @ 1.36%
data pagepimenta leaf oil @ 10.12%
data pagepimento berry oil @ 1.1%
data pagepimento berry oil CO2 extract jamaica @ 0.2%
data pagepine needle oil dwarf @ 0.86%
data pagepine needle oil scotch siberia @ 0.1-0.4%
data pagepinus laricio poiret leaf oil italy @ 1.60%
data pagepinus sylvestris l. needle oil estonia @ 0.50%
data pagepiper cernum vell. var. cernum yuncker leaf oil brazil @ 0.90%
data pagepittosporum spp. fruit oil malaysia @ 0.20%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.20%
data pagepolyalthia australis (benth.) jessup leaf oil australia @ 2.40%
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 0.60%
data pageprangos uloptera dc. oil iran @ 1.40%
data pageprangos uloptera dc. seed oil iran @ 0.40%
data pageprotium heptaphyllum (aubl.) march leaf oil brazil @ 8.00%
data pagepteronia oil @ 1.20%
raspberry - trace amount
data pagerose oil otto bulgaria @ 0.37%
data pagerosemary oil china @ 0.18%
data pagerosemary oil egypt @ 0.83%
data pagerosemary oil france @ 0.00-0.94%
data pagerosemary oil morocco @ 0.27-5.43%
data pagerosemary oil spain @ 0.8%
data pagerosemary oil turkey @ 0.25%
data pagerue oil cuba @ 0.03%
data pagesage oil albania @ 4.30%
data pagesage oil cuba @ 9.72%
data pagesage oil dalmatian @ 0.20%
data pagesage oil england @ 0.90%
data pagesage oil france @ 0.30%
data pagesage oil germany @ 5.73%
data pagesage oil hydrodistillation france @ 2.90%
data pagesage oil lithuania @ 5.24%
data pagesage oil reunion @ 1.60%
data pagesage oil spain @ 0.0-1.0%
data pagesage oil spain @ 5.00%
data pagesalvia atropatana bunge oil iran @ 0.80%
data pagesatureja viminea l. oil costa rica @ 1.30%
data pagesavin oil @ 0.41%
data pagesideritis montana l. oil bulgaria @ 1.60%
data pagesideritis scardica l. oil bulgaria @ 2.20%
data pagesugandha kokila berry oil @ 1.30%
data pagesundacarpus amarus (blume) c.n. page leaf oil australia @ 0.90%
data pagetagete oil CO2 extract @ 2.14%
data pagetagete oil egypt @ 0.35%
tamarind - 0.02 mg/kg
data pagetaxodium distichum (l.) richard branch oil italy @ 0.90%
data pagetaxodium distichum (l.) richard leaf oil italy @ 0.40%
tea - up to 1.20 mg/kg
data pagethyme oil portuguese @ trace%
data pagethyme oil red CO2 extract @ 0.09%
data pagethyme oil red spain @ 0.13-0.23%
data pagethyme oil wild or creeping finland @ 0.40%
tomato leaf
data pagetrachyspermum roxburghianum benth. ex. kurz. seed oil india @ trace%
data pageturmeric root oil vietnam @ 0.50%
data pagevalerian root oil @ 0.1-0.9%
data pagevalerian root oil CO2 extract china @ 0.31%
data pagevassoura oil @ 1.90%
data pageverbena oil france @ 0.20%
data pagewitch hazel leaf oil @ 0.05%
data pagewormwood flower oil annus america @ 0.01%
data pagewormwood leaf oil annus america @ 0.03-0.71%
data pagewormwood oil annus france @ 0.00-0.74%
data pagewormwood oil cuba @ 0.08%
data pageyarrow oil @ trace%
data pageyarrow oil greece @ trace%
data pageyarrow oil hungary @ 2.50%
data pageylang ylang oil @ 0.74%
data pageylang ylang oil CO2 extract @ 0.99%
data pageylang ylang oil I (cananga odorata hook. f. and thomas.) @ 2.67%
data pageylang ylang oil II (cananga odorata hook. f. and thomas.) @ 3.35%
data pageylang ylang oil III @ 3.62%
data pageyuzu leaf oil @ 0.13-0.14%
data pagezanthoxylum bracchyacanthum l. leaf oil australia @ 1.60%
data pagezanthoxylum nitidum l. leaf oil australia @ 7.20%
data pagezanthoxylum ovalifolium l. leaf oil australia @ 0.90%



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