beta-ocimene
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
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
(EINECS) number :237-641-2
cas number :13877-91-3
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
formula :C10 H16
 
 
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
(EINECS) number :222-081-3
cas number :3338-55-4
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
formula :C10 H16
 
 
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
(EINECS) number :223-241-5
cas number :3779-61-1
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
formula :C10 H16
 
 
fda reg :172.515 h. number :2901.29.0000
organoleptics : 
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
citrus tropical green terpene woody green
taste description³ :at 40.00 ppm.  
Green, tropical, woody with floral and vegateble nuances
substantivity :4  Hour(s)
properties : 
appearence :colorless clear liquid
assay : 90.00 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.79600 - 0.80400 @ 25.00 °C.
pounds per gallon - calc. : 6.624 to 6.690
refractive index :1.48400 - 1.49200 @ 20.00 °C.
boiling point : 174.00 - 175.00 °C. @ 760.00 mm Hg
logp : 4.70
safety : 
most important hazard(s) : Xn - Harmful.
  
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 132.80  °F.  TCC  ( 56.00 °C. )
  
recommendation for beta-ocimene usage levels up to :
  25.0000 % in the fragrance concentrate.
  
recommendation for beta-ocimene usage levels up to :
  10.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :237-641-2
chemidplus :13877-91-3
epa-srs :13877-91-3
  
(EINECS) number :222-081-3
chemidplus :003338554
epa-srs :3338-55-4
  
(EINECS) number :223-241-5
chemidplus :013877913
epa-srs :3779-61-1
  
other : 
 
references : 
pubchem :29286396
  
pubchem :161742
NIST Chemistry WebBook :895027364
  
pubchem :169056
NIST Chemistry WebBook :60136743
  
reference : Mosciano, Gerard P&F 15, No. 2, 69, (1990)³
synonyms :
3,7-dimethyl octa-1,3,6-triene
beta-3,7-dimethyl-1,3,6-octatriene
 ocimene
beta-ocimene
soluble in :
 alcohol
 water, 2 mg/L @ 25C
insoluble in :
 water
stability :
 alcoholic lotion
 antiperspirant
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 shampoo
 soap
(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 :
 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 :
currant bud black
data pageho leaf oil @ 0.09%
hop oil
kumquat
mango
mint
data pageneroli bigarde oil france @ 3.91%
parsley
pepper
data pagepetitgrain bergamot oil @ 1.54%
data pagepetitgrain combava oil @ 0.23%
data pagepetitgrain lemon oil @ 0.09%
data pagepine needle oil dwarf @ 0.33%
thyme



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