bigarade oxide
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IUPAC name :(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
InChI :InChI=1/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKey :QJXQUYFHUHWIDD-NOOOWODRBA
SMILES :C[C@@H]1C[C@H]2CC(CO[C@@H]2C[C@@H]1C)(C)C
cas number :72429-08-4
(EINECS) number :276-659-5
molar refractivity :59.90 ± 0.3 cm3
parachor :515.4 ± 4.0 cm3
index of refraction :1.438 ± 0.02
surface tension :26.1 ± 3.0 dyne/cm
density :0.861 ± 0.06 g/cm3
polarizability :23.74 ± 0.5 10-24cm3
XlogP : 3.90
XlogP3-AA : 3.80
molecular weight : 196.3290600 (IUPAC)
formula :C13 H24 O
NMR Predictor :Predict
 
 
export tariff code :2932.99.0000
fda reg :unspecified
Suppliers :
John D. Walsh :Bigarade Oxide
Nanjing :3,4,4a,5,8,8a(or 3,4,4a,7,8,8a)-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
orders in chinese.
organoleptics :
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		petitgrain neroli grapefruit woody herbal cranberry
Luebke, William tgsc, (1995)
odor sample from :Bush Boake Allen Inc
substantivity :23 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.93900 to 0.94200 @ 20.00 °C.
pounds per gallon - calc. : 7.823 to 7.848
refractive index :1.48300 to 1.48600 @ 20.00 °C.
boiling point : 200.00 °C. @ 760.00 mm Hg
boiling point : 75.00 °C. @ 2.00 mm Hg
acid value : 0.50  max.  KOH/g
vapor pressure :4.80000 mm/Hg @ 20.00 °C.
flash point : 212.00  °F.  TCC  ( 100.00 °C. )
logP (o/w) : 4.46
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36/38 - Irritating to skin and 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for bigarade oxide fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for bigarade oxide flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
(EINECS) number :276-659-5
chemidplus :072429084
EPA Substance Registry Services :72429-08-4
references :
 
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
pubchem :3888397
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
FMA :listed
synonyms :
1H-2-benzopyran-3,4,4alpha,5,8,8alpha-hexahydro-3,3,6,7-tetramethyl
 bigarade oxide
3,4,4alpha,5,8,8alpha-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
 hexahydrotetramethyl benzopyran
3,4,4a,5,8,8a (or 3,4,4a,7,8,8a)-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobutyl benzoateFL/FR
 carrot seed oilFL/FR
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
 clary sage oilFL/FR
 clove bud oilFL/FR
 coriander seed oilFL/FR
 coumarinFR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
gamma-decalactoneFL/FR
 decanalFL/FR
 decanolFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
 floral pyranolFR
 gardenia oxideFR
 geraniolFL/FR
 geranium oilFL/FR
 geranyl acetateFL/FR
(E)-geranyl acetoneFL/FR
 heliotropyl diethyl acetalFR
(Z)-3-hexen-1-olFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl tiglateFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
 irones 
 jasmin absoluteFL/FR
(Z)-jasmoneFL/FR
 leaf acetalFL/FR
 leerallFR
 lemon oilFL/FR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 mandarin oilFL/FR
 methyl anthranilateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptenoneFL/FR
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 musks 
 myrrh oilFL/FR
beta-naphthyl ethyl etherFL/FR
beta-naphthyl methyl etherFL/FR
 narcissus absoluteFR
 nerolFL/FR
 neroli oilFL/FR
 neryl acetateFL/FR
 nonanalFL/FR
 nonanolFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orange oilFL/FR
 orange oil bitterFL/FR
 orangeflower absoluteFL/FR
 orris pyridineFR
 palmarosa oilFL/FR
 patchouli oilFL/FR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose absoluteFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
para-tolyl aldehydeFL/FR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 woody amyleneFR
 ylang ylang oilFL/FR
potential uses :
 citrus
 floral
 grapefruit
 herbal
 neroli
 oriental
 petitgrain
 woody
natural occurrence in :    note
 not found in nature  

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