beta-ocimene
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IUPAC name :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
InChIKey :IHPKGUQCSIINRJ-UHFFFAOYAG
SMILES :CC(=CCC=C(C)C=C)C
cas number :13877-91-3
(EINECS) number :237-641-2
beilstein number :1736172
fema number :3539
coe number :11015
jecfa number :1338
fl. number :01.018
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
 
 
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
(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
 
 
IUPAC name :(3E)-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-CSKARUKUBC
SMILES :CC(=CC\C=C(/C)\C=C)C
cas number :3779-61-1
(EINECS) number :223-241-5
fema number :3539
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 :
Fleurchem :ocimene
natural
IFF :Ocimene
≥90% (sum of isomers)
Odor:  Citrus, Green, Lime
Characteristic note reminding of a licorice, anise, citrus, lime, green, metallic combination.
John D. Walsh :Ocimene PQ
John D. Walsh :Ocimene
Mane :cis-ocimene
(ex Petitgrain bigaradier)
Moellhausen :ocimene
90% min. nature identical kosher
Odor:  Characteristic note reminding of a licorice, anise, citrus, lime, green, metallic combination.
Payand Betrand :Ocimene
Argentina, Natural Isolated Constituent
Penta :3,7-dimethyl-1,3,6-octatriene
SAFC Global® :Ocimene
90+ % (mixture of isomers)
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		citrus tropical green terpene woody green
odor description:
Tropical, green, terpy and woody with vegetable nuances
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
taste description:
at 40.00 ppm.  		Green, tropical, woody with floral and vegateble nuances
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 80.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.80100 to 0.80500 @ 25.00 °C.
pounds per gallon - calc. : 6.665 to 6.698
refractive index :1.47800 to 1.49100 @ 20.00 °C.
boiling point : 176.00 to 178.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :2.68000 mm/Hg @ 25.00 °C.
flash point : 143.00  °F.  TCC  ( 61.67 °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.
Human experience : 5 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg
(Moreno, 1976z)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :55.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :11.00 (μg/capita/day)
Structure Class :I
 
recommendation for beta-ocimene fragrance usage levels up to :
  25.0000 % in the fragrance concentrate.
recommendation for beta-ocimene flavor usage levels up to :
  10.0000 ppm in the flavor.
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
WISER :UN 2319
 
WGK Germany :2
 
 
 
 
3,7-dimethylocta-1,3,6-triene
(EINECS) number :237-641-2
chemidplus :013877913
EPA Substance Registry Services :13877-91-3
 
 
 
(3Z)-3,7-dimethylocta-1,3,6-triene
(EINECS) number :222-081-3
chemidplus :003338554
EPA Substance Registry Services :3338-55-4
 
 
 
(3E)-3,7-dimethylocta-1,3,6-triene
(EINECS) number :223-241-5
chemidplus :013877913
EPA Substance Registry Services :3779-61-1
references :
 
3,7-dimethylocta-1,3,6-triene
fl. number :01.018
jecfa number :1338
NIST Chemistry WebBook :13877913
pubchem :29286396
 
(3Z)-3,7-dimethylocta-1,3,6-triene
fl. number :01.064
NIST Chemistry WebBook :895027364
pubchem :161742
Flavornet :3338-55-4
 
(3E)-3,7-dimethylocta-1,3,6-triene
NIST Chemistry WebBook :60136743
pubchem :169056
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3,7-dimethyl octa-1,3,6-triene
beta-3,7-dimethyl-1,3,6-octatriene
3,7-dimethylocta-1,3,6-triene
 ocimene
beta-ocimene
soluble in :
 alcohol
 water, 2.01 mg/L @ 25C
insoluble in :
 water
stability :
 alcoholic lotion
 antiperspirant
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 shampoo
 soap
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 algae absoluteFR
 allyl amyl glycolateFR
 allyl cyclohexyl propionateFL/FR
 ambrette seed oilFL/FR
 ambroxanFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 angelica root oilFL/FR
 animal carbolactoneFR
para-anisaldehydeFL/FR
 anise seed oilFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 basil oilFL/FR
 bay leaf oilFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl cinnamateFL/FR
 benzyl isobutyrateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobornyl acetateFL/FR
isobutyl cinnamateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cassia bark oilFL/FR
 cedarleaf oilFL/FR
 cedarwood oils 
 chocolate pyrazineFL/FR
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cortex pyridineFL/FR
 costus valerolactoneFR
para-cresyl caprylateFL/FR
 currant bud absolute blackFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
alpha-damasconeFL/FR
beta-damasconeFL/FR
gamma-decalactoneFL/FR
 decanalFL/FR
 decanolFL/FR
9-decen-1-alFL/FR
9-decen-1-olFL/FR
 dihydrojasmoneFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 diphenyl oxideFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
isoeugenyl acetateFL/FR
 fennel seed oilFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 frankincense oilFL/FR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 geranium oilFL/FR
 geranyl acetateFL/FR
 grapefruit pentanolFR
 green acetateFR
 guaiacwood oilFL/FR
 gurjun balsam oilFR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl diethyl acetalFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl tiglateFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
2,4-ivy carbaldehydeFL/FR
 juniper berry oilFL/FR
 labdanum resinoidFR
 lavender absoluteFL/FR
 leaf acetalFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 melon heptenalFL/FR
 melon nonenoateFL/FR
 methyl anthranilateFL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 mimosa absoluteFL/FR
 muguet octadienolFR
 musks 
beta-naphthyl ethyl etherFL/FR
 narcissus absoluteFR
 nerolFL/FR
 nerolidolFL/FR
 neryl acetateFL/FR
gamma-nonalactoneFL/FR
 nonanalFL/FR
 nonanolFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orange oilFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
 peony alcoholFR
 pepper oil blackFL/FR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 rose oxides 
 santallFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 styralyl acetateFL/FR
alpha-terpineolFL/FR
alpha-terpinyl acetateFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
 undecanolFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 vetiver oilFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
 woody propanolFR
potential uses :
 anise
 bergamot
 cassis black currant bud
 citrus
 fern fougere
 fir
 floral
 fruit tropical fruit
 guava
 herbal
 kumquat
 lavandin
 lavender
 licorice
 lime
 mandarin
 mango
 neroli
 peach
 pine
 spice
 tea
natural occurrence in :    note
 currant bud black S
data pageho leaf oil @ 0.09% S
 hop oil S
 kumquat  
 mango S
 mint  
data pageneroli bigarde oil france @ 3.91% S
 parsley  
 pepper  
data pagepetitgrain bergamot oil @ 1.54% S
data pagepetitgrain combava oil @ 0.23%  
data pagepetitgrain lemon oil @ 0.09% S
data pagepine needle oil dwarf @ 0.33% S
 thyme  

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