(Z)-beta-ocimene
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IUPAC name :(3Z)-3,7-dimethylocta-1,3,6-triene
InChI :InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
InChIKey :IHPKGUQCSIINRJ-NTMALXAHBW
SMILES :CC(=CC\C=C(\C)/C=C)C
cas number :3338-55-4
% from :72.00% to 75.00%
(EINECS) number :222-081-3
fema number :3539
coe number :11015
fl. number :01.064
molar refractivity :47.90 ± 0.3 cm3
parachor :385.7 ± 4.0 cm3
index of refraction :1.458 ± 0.02
surface tension :23.3 ± 3.0 dyne/cm
density :0.776 ± 0.06 g/cm3
polarizability :18.99 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 136.2340400 (IUPAC)
formula :C10 H16
NMR Predictor :Predict
 
 
export tariff code :2901.29.0000
fda reg :172.515
Suppliers :
Penta :3,7-dimethyl-1,3,6-octatriene
natural
Robertet :Ocimene cis beta
naturel
organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  		warm floral herb flower sweet
odor sample from :Union Camp Corporation
substantivity :8  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.79600 to 0.80200 @ 25.00 °C.
pounds per gallon - calc. : 6.624 to 6.673
refractive index :1.48300 to 1.48900 @ 20.00 °C.
boiling point : 177.00 °C. @ 760.00 mm Hg
flash point : 135.00  °F.  TCC  ( 57.22 °C. )
logP (o/w) : 4.70
safety :
most important hazard(s) :Xn N - Harmful, Dangerous for the environment.
  R 22 - Harmful if swallowed.
R 36/38 - Irritating to skin and eyes.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R 65 - Harmful: may cause lung damage if swallowed.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
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) :0.049 (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 (Z)-beta-ocimene usage levels up to :
  20.0000 % 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
 
WGK Germany :2
 
 
 
 (3Z)-3,7-dimethylocta-1,3,6-triene
(EINECS) number :222-081-3
chemidplus :003338554
EPA Substance Registry Services :3338-55-4
references :
 (3Z)-3,7-dimethylocta-1,3,6-triene
fl. number :01.064
NIST Chemistry WebBook :895027364
pubchem :161742
other :
reference : Luebke, William tgsc, (1985)¹
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(Z)-3,7-dimethyl octa-1,3,6,-triene
(Z)-beta-3,7-dimethyl octa-1,3,6,-triene
cis-3,7-dimethyl octa-1,3,6,-triene
cis-3,7-dimethyl-1,3,6-octatriene
(3Z)-3,7-dimethylocta-1,3,6-triene
cis-beta-ocimene
 ocimene PQ
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde ethyl phenethyl acetal
 algae absolute
 allyl amyl glycolate
 allyl cyclohexyl propionate
 ambrette seed oil
 ambroxan
isoamyl benzoate
alpha-amyl cinnamaldehyde
isoamyl phenyl acetate
isoamyl salicylate
 amyris wood oil
 angelica root oil
 animal carbolactone
para-anisaldehyde
 anise seed oil
para-anisyl acetate
para-anisyl alcohol
 basil oil
 bay leaf oil
 beeswax absolute
 benzoin resinoid
 benzyl acetate
 benzyl cinnamate
 benzyl isobutyrate
 benzyl propionate
 benzyl salicylate
 bergamot oil
 blood orange oil
 bois de rose oil
isobornyl acetate
isobutyl cinnamate
 caraway seed oil
 carrot seed oil
 cassia bark oil
 cedarleaf oil
 cedarwood oils
 chocolate pyrazine
 cinnamyl alcohol
 cistus oil
 citronellol
 citronellyl acetate
 citrus carbaldehyde
 clary sage oil
 clove bud oil
 clover nitrile
 coriander seed oil
 cortex pyridine
 costus valerolactone
para-cresyl caprylate
 currant bud absolute black
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
gamma-decalactone
 decanal
 decanol
9-decen-1-al
9-decen-1-ol
 dihydrojasmone
 dimethyl anthranilate
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl acetate
 dimethyl benzyl carbinyl butyrate
 diphenyl oxide
 dodecanal
 dodecanol
 ethyl cinnamate
 ethyl laurate
 ethyl phenyl acetate
 ethyl vanillin
 eugenol
isoeugenyl acetate
 fennel seed oil
 fir balsam absolute
 fir needle oil
 frankincense oil
 galbanum oil
 gardenia oxide
 geraniol
 geranium oil
 geranyl acetate
 grapefruit pentanol
 green acetate
 guaiacwood oil
 gurjun balsam oil
 hay absolute
 heliotropin
 heliotropyl acetone
 heliotropyl diethyl acetal
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl propionate
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
 hexyl 2-methyl butyrate
alpha-hexyl cinnamaldehyde
 hexyl tiglate
 hyacinth ether
 hydroxycitronellal
 ionones
2,4-ivy carbaldehyde
 juniper berry oil
 labdanum resinoid
 lavender absolute
 leaf acetal
 leerall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 marine pyridine
 melon heptenal
 melon nonenoate
 methyl anthranilate
 methyl cedryl ketone
alpha-methyl cinnamaldehyde
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
 mimosa absolute
 muguet octadienol
 musks
beta-naphthyl ethyl ether
 narcissus absolute
 nerol
 nerolidol
 neryl acetate
gamma-nonalactone
 nonanal
 nonanol
 oakmoss absolute
 ocean propanal
 orange oil
 orris pyridine
 patchouli ethanone
 patchouli oil
 peony alcohol
 pepper oil black
 petitgrain oil
 phenethyl acetate
 phenethyl alcohol
 phenethyl isobutyrate
 phenethyl phenyl acetate
 phenethyl propionate
 phenyl acetaldehyde
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
3-phenyl propyl alcohol
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 rose oxides
 santall
 strawberry furanone
 strawberry glycidate 1
 styralyl acetate
alpha-terpineol
alpha-terpinyl acetate
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
gamma-undecalactone
 undecanol
10-undecen-1-al
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 violet leaf absolute
 violet methyl carbonate
 watermelon ketone
 woody acetate
 woody amylene
 woody propanol
(odor and/or flavor) used in :
 bergamot
 citrus
 fern fougere
 gardenia
 herbal
 lavandin
 lavender
 neroli
 spice
natural occurrence in :
data pageangelica root oil @ 0.05%
data pageangelica seed oil @ 0.30%
data pageartemisia campestris spp. glutinosa flower oil italy @ 2.40%
data pageartemisia variabilis flower oil italy @ 5.50%
data pagebaccharis coridifolia oil argentina @ 0.60%
data pagebasil flower oil sweet @ 2.60%
data pagebasil leaf oil sweet (ocimum basilicum) @ 1.33%
data pagebasil oil sweet poland @ 0.02%
data pagebay leaf oil @ 0.08-0.10%
data pagebay leaf oil anise @ 0.1%
data pagebergamot mint oil @ 0.2-0.5%
data pagebergamot oil @ 0.011-0.068%
data pagebergamot oil turkey @ 0.02%
data pagebetel leaf oil @ 0.40%
data pageblood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.007%
data pageblood orange oil (citrus sinensis l. var. tarocco) italy @ 0.005%
data pageblood orange oil italy @ 0.008%
data pagebois de rose leaf oil brazil @ trace-0.20%
data pagebois de rose oil brazil @ 0.03-0.20%
data pageboronia absolute @ 0.02%
data pagecajuput oil vietnam @ trace%
data pagecalamintha nepeta (l.) savi subsp. glandulosa oil greece @ trace%
data pagecalamus root oil mongolia @ 0.60%
data pagecananga fruit oil @ 2.0%
data pagecarrot leaf oil @ 0.31%
data pagecarrot seed oil spain @ trace%
data pagecascarilla bark oil @ 0.01%
data pagecassis bud oil @ 0.00-5.63%
celery - 5.30 mg/kg
data pagecelery leaf oil @ 14.10%
data pagechamomile flower oil germany @ 0.08%
data pagechampaca concrete @ 0.02%
data pagecinnamomum fragrans baillon leaf oil madagascar @ 0.20%
data pagecitronella oil ceylon @ 1.92%
data pagecitronella oil java @ 0.37%
data pagecitronella oil zimbabwe @ 0.35%
data pageclary sage oil greece @ 0.10%
data pageclary sage oil spain @ 0.58%
cocoa - 0.05 mg/kg
data pagecrithmum maritimum l. oil turkey @ 0.30%
data pagecroton cajucara benth. leaf oil brazil @ 0.40%
data pagecroton flavens l. (welensali) leaf oil curacao @ 0.20%
data pagecubeb oil @ 0.81%
currant black currant - up to 0.20 mg/kg
data pagecurry fruit oil india @ 0.20%
data pagecurry leaf oil india @ 0.60%
data pagecypress oil @ trace%
dill - 2.00 mg/kg
data pagedill weed oil reunion @ trace%
data pageeschweilera coriacea (a. p. dc.) mori flower oil brazil @ 1.40%
data pageestragon oil @ 3.2%
data pageeucalyptus delegatensis r. baker leaf oil ethiopia @ 0.30%
data pageeucalyptus globulus oil rwanda @ 0.02%
data pageeucalyptus globulus oil zambia @ trace%
data pageeucalyptus nitens (deane et maiden) maiden leaf oil ethiopia @ 0.70%
data pageeucalyptus urophylla s.t. blake leaf oil ethiopia @ 6.80%
data pagefennel flower oil bitter lithuania @ 0.77%
data pagefennel seed oil bitter lithuania @ 0.40%
data pagefennel seed oil sweet @ trace%
data pagefrankincense oil somalia @ 0.20%
gardenia
data pagegeranium leaf oil india @ 0.08%
data pagegeranium oil rwanda @ 0.05%
grapefruit - 0.18 mg/kg
data pagegrapefruit oil c.p. @ trace%
data pagegrapefruit oil c.p. @ trace%
data pagegrapefruit oil c.p. italy @ trace%
data pagegrapefruit oil california @ 0.01%
data pagegrapefruit oil CO2 extract @ 0.09%
guava fruit - up to 13.60 mg/kg
data pageguava fruit oil reunion @ 2.20%
data pageguava leaf oil cuba @ trace%
data pagehelichrysum italicum oil america @ 0.05%
data pagehyptis suaveolens (l.) poit. oil mali @ trace-0.10%
data pagelallemantia peltata (l.) fisch. et mey. oil turkey @ trace%
data pagelaurel leaf oil turkey @ 0.20-0.40%
data pagelaurel leaf oil turkey @ 0.30-0.40%
data pagelavandin oil abrialis @ 2.63%
data pagelavandin oil grosso @ 1.05%
data pagelavender oil @ 1.16%
data pagelavender oil CO2 extract france @ 0.58%
data pagelavender oil france @ 0.86%
data pagelavender oil greece @ 3.11%
data pagelavender oil spike france @ 0.47%
data pagelayana oil kenya @ trace%
data pagelemon oil expressed italy @ 0.10%
data pagelemon verbena oil turkey @ 0.11%
data pagelemongrass oil @ 0.07%
data pagelemongrass oil @ 0.10%
data pagelemongrass oil yunnan @ 0.61%
data pagelime oil CO2 extract mexico @ 0.20%
data pagelime oil distilled mexico @ 0.20%
data pagelime oil distilled peru @ 0.20%
data pagelime oil expressed florida @ trace%
data pagelovage flower oil @ 0.60%
data pagelovage leaf oil @ 1.20%
data pagelovage root oil @ 0.22%
data pagelovage seed oil @ 1.70%
data pagemandarin oil avana @ trace%
data pagemandarin oil italy @ 0.01%
data pagemandarin oil uruguay @ 0.01-0.02%
mango - up to 7.50 mg/kg
data pagemanuka var. eximium oil australia @ 0.10%
data pagemarjoram oil spain @ trace%
data pagemarjoram oil sweet cuba @ 1.84%
data pagemarjoram oil sweet iran @ 4.10%
data pagemarjoram oil sweet turkey @ 0.13-0.17%
data pagemarjoram pot oil turkey @ 0.00-0.07%
data pagemastic fruit oil @ 0.05%
data pagemastic leaf oil @ trace%
data pagemyrtle lemon scented leaf oil australia @ 0.40%
data pagenarcissus absolute @ 0.18%
nectarine - trace amount
data pagenepeta racemosa lam. oil iran @ 9.50%
data pageneroli oil CO2 extract @ 0.40%
data pageocimum gratissimum l. oil brazil @ 3.65%
data pageorange peel oil bitter italy @ trace%
data pageorange peel oil sweet c.p. blond italy @ 0.003%
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 pageorange peel oil sweet c.p. blond italy @ 0.006%
data pagepalmarosa oil @ 0.30%
papaya - up to 0.50 mg/kg
parsley - 2.70 mg/kg
passiflora - up to 0.01 mg/kg
data pagepennyroyal oil cuba @ 0.11%
data pagepeppermint oil america @ 0.11%
data pagepeppermint oil america @ 0.41%
data pagepeppermint oil CO2 extract @ 0.20%
data pagepetitgrain mandarin oil @ 4.16%
data pagepetitgrain oil @ 0.10%
data pagephlomis fruticosa l. flower oil greece @ 0.30%
data pagepimento berry oil @ trace%
data pagepimento berry oil CO2 extract jamaica @ 0.9%
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 4.60%
data pageprangos uloptera dc. oil iran @ 1.80%
data pageprotium heptaphyllum (aubl.) march leaf oil brazil @ 2.30%
data pagerosemary oil corsica @ 1.20%
data pagerosemary oil france @ 0.00-0.05%
data pagerosemary oil morocco @ 0.00-0.27%
data pagesage oil albania @ 0.50%
data pagesage oil cuba @ 0.19%
data pagesage oil spain @ 0.0-2.2%
data pagesage oil spain @ 0.20%
data pageskimmia laureola oil @ 0.5%
data pagespearmint oil america @ 0.06-0.14%
data pagestachys recta l. oil serbia @ 0.20%
data pagesugandha kokila berry oil @ 0.05%
data pagetagete flower oil rwanda @ 31.80%
data pagetagete oil CO2 extract @ 19.33%
data pagetagete oil rwanda @ 37.08%
data pagetagete oil turkey @ 28.49%
data pagetagete oil zambia @ 23.60%
tea - up to 0.60 mg/kg
data pagethyme absolute @ trace%
data pagethyme oil spain @ 1.14%
data pagethyme oil wild or creeping finland @ 9.60%
data pagetrachyspermum roxburghianum benth. ex. kurz. seed oil india @ 0.10%
data pagewormwood oil cuba @ 0.06%



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