| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| 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
|
organoleptics :
|
| odor type : | floral |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description :¹
at 10.00 % in dipropylene glycol. | petitgrain neroli grapefruit woody herbal cranberry |
| 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 :
|
| |
| recommendation for bigarade oxide usage levels up to : | | | 6.0000 % in the fragrance concentrate.
|
| recommendation for bigarade oxide 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 :
|
| reference : | Luebke, William tgsc, (1995)¹ |
| CosIng : | cosmetic data |
|
synonyms :
|
| 1H-2- | benzopyran-3,4,4alpha,5,8,8alpha-hexahydro-3,3,6,7-tetramethyl | | 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 |
(odor and/or flavor) blends with :
|
| alpha- | amyl cinnamaldehyde |
| iso | amyl salicylate |
| | amyris wood oil |
| para- | anisyl alcohol |
| | beeswax absolute |
| | benzyl acetate |
| | benzyl alcohol |
| | benzyl benzoate |
| | benzyl propionate |
| | benzyl salicylate |
| | bergamot oil |
| | blood orange oil |
| | bois de rose oil |
| iso | butyl benzoate |
| | carrot seed oil |
| | cinnamyl alcohol |
| | citronellol |
| | citronellyl acetate |
| | clary sage oil |
| | clove bud oil |
| | coriander seed oil |
| | coumarin |
| | cyclamen aldehyde |
| | cyclohexyl ethyl alcohol |
| gamma- | decalactone |
| | decanal |
| | decanol |
| | dimethyl anthranilate |
| | dimethyl benzyl carbinol |
| | dodecanal |
| | dodecanol |
| | ethyl cinnamate |
| | ethyl laurate |
| | ethyl phenyl acetate |
| | ethyl vanillin |
| | eugenol |
| | floral pyranol |
| | gardenia oxide |
| | geraniol |
| | geranium oil |
| | geranyl acetate |
| (E)- | geranyl acetone |
| | heliotropyl diethyl acetal |
| (Z)-3- | hexen-1-ol |
| (Z)-3- | hexen-1-yl acetate |
| (Z)-3- | hexen-1-yl benzoate |
| (Z)-3- | hexen-1-yl salicylate |
| (Z)-3- | hexen-1-yl tiglate |
| alpha- | hexyl cinnamaldehyde |
| | hexyl tiglate |
| | ho leaf oil |
| | hyacinth ether |
| | hydroxycitronellal |
| | ionones |
| | irones |
| | jasmin absolute |
| (Z)- | jasmone |
| | leaf acetal |
| | leerall |
| | lemon oil |
| | linalool |
| laevo- | linalool |
| | linalool oxide |
| | linalyl acetate |
| | mandarin oil |
| | methyl anthranilate |
| | methyl dihydrojasmonate |
| | methyl heptenone |
| | mimosa absolute |
| | muguet carboxaldehyde |
| | musks |
| | myrrh oil |
| beta- | naphthyl ethyl ether |
| beta- | naphthyl methyl ether |
| | narcissus absolute |
| | nerol |
| | neroli oil |
| | neryl acetate |
| | nonanal |
| | nonanol |
| | oakmoss absolute |
| | ocean propanal |
| | orange oil |
| | orange oil bitter |
| | orangeflower absolute |
| | orris pyridine |
| | palmarosa oil |
| | patchouli oil |
| | petitgrain oil |
| | phenethyl acetate |
| | phenethyl alcohol |
| | phenethyl isobutyrate |
| | phenethyl phenyl acetate |
| | phenethyl propionate |
| | phenyl acetaldehyde dimethyl acetal |
| 3- | phenyl propionaldehyde |
| | raspberry ketone |
| | rhodinol |
| | rose absolute |
| | rose butanoate |
| | santall |
| alpha- | terpineol |
| | tetrahydrolinalool |
| para- | tolyl aldehyde |
| | tonka bean absolute |
| gamma- | undecalactone |
| | vanilla absolute |
| | vanillyl acetate |
| | violet leaf absolute |
| | violet methyl carbonate |
| | woody amylene |
| | ylang ylang oil |
(odor and/or flavor) used in :
|
| | citrus | | | floral | | | grapefruit | | | herbal | | | neroli | | | oriental | | | petitgrain | | | woody |
natural occurrence in :
|
| not found in nature |
|