bisabolene
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Notes :
Neroli fixer.
 
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IUPAC name :(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
InChI :InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
InChIKey :XBGUIVFBMBVUEG-CCEZHUSRBG
SMILES :CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1
cas number :495-62-5
(EINECS) number :207-805-8
fema number :3331
coe number :10979
jecfa number :1336
fl. number :01.016
molar refractivity :68.52 ± 0.3 cm3
parachor :549.2 ± 6.0 cm3
index of refraction :1.493 ± 0.02
surface tension :29.5 ± 3.0 dyne/cm
density :0.867 ± 0.06 g/cm3
polarizability :27.16 ± 0.5 10-24cm3
XlogP : 3.50
XlogP3-AA : 4.70
molecular weight : 204.3510600 (IUPAC)
formula :C15 H24
NMR Predictor :Predict
 
 
export tariff code :2902.19.0000
fda reg :unspecified
Suppliers :
Bedoukian Research :BISABOLENE
Kosher
Odor:  A berry, somewhat spicy, citrus note.
Can be used in berry, spicy, citrus, balsam, myrrh, oriental and opoponax compositions.
Flavor:  berry
Used in lemon, lime, green apple, sherry, pineapple and berry flavors.
Nanjing :Bisabolene
orders in chinese.
Penta :bisabolene
Treatt :Bisabolene
Treatt :Bisabolene
Natural Ex Lemon
Vigon :Bisabolene
Odor:  SPICY, BALSAMIC, AGRESTIC
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		balsam citrus myrrh opoponax spicy
Luebke, William tgsc, (1985)
odor sample from :Fritzsche Dodge & Olcott, Inc.
odor description:
Woody, citrus, valencene, fruity, tropical, terpy, green and banana
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
taste description:
at 30.00 ppm.  		Citrus, woody, tropical, floral, fruity, astringent and green
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
substantivity :104  Hour(s)
properties :
appearence :colorless to pale yellow clear oily liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.85000 to 0.85800 @ 25.00 °C.
pounds per gallon - calc. : 7.073 to 7.139
refractive index :1.49300 to 1.49700 @ 20.00 °C.
boiling point : 148.00 °C. @ 18.00 mm Hg
boiling point : 261.00 to 263.00 °C. @ 760.00 mm Hg
vapor pressure :0.03000 mm/Hg @ 20.00 °C.
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 6.70
safety :
most important hazard(s) :Xi - Irritant
  R 36 - Irritating to eyes.
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 36/39 - Wear suitable clothing and eye/face protection.
Human experience : 10 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 725, 1975.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 725, 1975.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :13.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :10.00 (μg/capita/day)
Structure Class :I
 
recommendation for bisabolene fragrance usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for bisabolene flavor usage levels up to :
  30.0000 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
Cancer Citations :Search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
(EINECS) number :207-805-8
chemidplus :000495625
EPA Substance Registry Services :495-62-5
references :
 
(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
fl. number :01.016
jecfa number :1336
NIST Chemistry WebBook :2051610372
pubchem :203630
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1,4(8),12-bisabolatriene
gamma-bisabolene
4-(1,5-dimethyl-4-hexenylidene)-1-methyl cyclohexene
 limene
1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene
(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
2-methyl-6-(4-methyl cyclohex-3-en-1-ylidene) hept-2-ene
soluble in :
 alcohol
insoluble in :
 water
stability :
 bath foam
 hair spray
 soap
potential blenders :    note
 allyl amyl glycolateFR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 animal carbolactoneFR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 bay leaf oilFL/FR
 beeswax absoluteFL/FR
 benzyl acetateFL/FR
 benzyl propionateFL/FR
 benzylidene acetoneFL
 bergamot oilFL/FR
 bois de rose oilFL/FR
 buchu mercaptanFL/FR
isobutyl cinnamateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cassis pentanoneFL/FR
 cinnamyl alcoholFL/FR
 citronella oils 
 citronellolFL/FR
 citronellyl acetateFL/FR
 clary sage oilFL/FR
 coriander seed oilFL/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
 davana oilFL/FR
gamma-decalactoneFL/FR
9-decen-1-olFL/FR
 dihydrojasmoneFL/FR
 dihydroterpinyl acetateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl isobutyrateFR
 dodecanalFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 3-octenoateFL
 ethyl cinnamateFL/FR
 ethyl phenyl acetateFL/FR
isoeugenyl acetateFL/FR
(E)-beta-farneseneFL/FR
 floral pyranolFR
 gardenia amideFR
 gardenia oxideFR
 geraniolFL/FR
 geranyl methyl tiglate 
 green acetateFR
 gurjun balsam oilFR
 heliotropyl acetoneFL/FR
 heptanal dimethyl acetalFL/FR
 herbal cyclohexaneFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 leaf acetalFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
isolongifolene epoxideFR
 maltyl isobutyrateFL/FR
 melon nonenoateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl cedryl ketoneFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 methyl thiomethyl butyrateFL
 muguet carboxaldehydeFR
 muguet octadienolFR
 musks 
 nerolFL/FR
 nerolidolFL/FR
(E)-nerolidolFL/FR
 nonanalFL/FR
 nonanolFL/FR
 ocean propanalFL/FR
3-octanolFL/FR
 orris absoluteFL/FR
 passiflora acetateFL/FR
 patchouli ethanoneFR
 patchouli oilFL/FR
1-penten-3-olFL/FR
 peony alcoholFR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl anthranilateFL/FR
 phenethyl phenyl acetateFL/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
 santallFR
 strawberry glycidate 1FL/FR
 styralyl acetateFL/FR
alpha-terpineolFL/FR
 terpinyl propionateFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 verymossFR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 viridiflorolFL/FR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
potential uses :
 apple green apple
 balsam
 banana
 bergamot
 berry
 cardamom
 citrus
 floral
 fruit
 grapefruit
 lemon
 lime
 mandarin
 myrrh
 opoponax
 orange
 orange blossom fleur d'oranger
 oriental
 pear
 pine needle
 pineapple
 spice
 tropical
 woody
natural occurrence in :    note
 anise star anise S
data pagebasil oil CO2 sweet @ trace% S
data pagebasil oil sweet @ trace% S
 bergamot  
 camphor  
 cardamom S
data pagecarrot weed oil @ 7.38% S
data pagechamomile oil morocco @ 2.50% S
data pagelavandin oil abrialis @ 0.05% S
data pagelavandin oil grosso @ 0.10% S
 lemon  
 lime  
 opoponax  
data pagepepper oil black india @ 1.20% S
data pagepetitgrain lemon oil @ 0.87% S
data pagephlomis fruticosa l. flower oil greece @ 12.60% S
 pine needle  
 sandalwood S
data pageylang ylang oil CO2 extract @ 0.02% S

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