herbal acetal
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IUPAC name :2-butyl-4,4,6-trimethyl-1,3-dioxane
InChI :InChI=1/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3
InChIKey :QUBNQDBPPTZYJL-UHFFFAOYAN
SMILES :CCCCC1OC(CC(O1)(C)C)C
cas number :54546-26-8
(EINECS) number :259-210-8
molar refractivity :54.27 ± 0.3 cm3
parachor :495.4 ± 4.0 cm3
index of refraction :1.413 ± 0.02
surface tension :26.9 ± 3.0 dyne/cm
density :0.856 ± 0.06 g/cm3
polarizability :21.51 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 186.2911800 (IUPAC)
formula :C11 H22 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Givaudan :Herboxane
Odor:  Fresh, Aromatic, Green
Herboxane is a spicy whilst distinctively herbal particularly basil. Reminiscent of sweet red pepper, Herboxan adds a distinctive freshness to a fragrance.
John D. Walsh :Herboxane
Penta :valeraldehyde hexylene glycol acetal
Vigon :HERBOXANE
organoleptics :
odor type :herbal
odor strength :medium
odor description:
at 100.00 %.  		herbal spice chamomile green basil
Luebke, William tgsc, (1985)
odor sample from :Naarden International
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88600 to 8.90000 @ 20.00 °C.
pounds per gallon - calc. : 7.381 to 74.143
refractive index :1.42700 to 1.43100 @ 20.00 °C.
boiling point : 206.00 to 207.00 °C. @ 760.00 mm Hg
vapor pressure :0.33000 mm/Hg @ 25.00 °C.
flash point : 166.00  °F.  TCC  ( 74.44 °C. )
logP (o/w) : 3.17
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 15S, 1992.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 15S, 1992.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for herbal acetal fragrance usage levels up to :
  30.0000 % in the fragrance concentrate.
recommendation for herbal acetal 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 :2
 
 
 
 
2-butyl-4,4,6-trimethyl-1,3-dioxane
(EINECS) number :259-210-8
chemidplus :054546268
EPA Substance Registry Services :54546-26-8
references :
 
2-butyl-4,4,6-trimethyl-1,3-dioxane
NIST Chemistry WebBook :54546268
pubchem :671680
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
2-butyl-4,4,6-trimethyl-1,3-dioxane
 herbal acetal
 herboxane
2,4-O-pentylidene-2-methyl pentane-2,4-diol
 valeraldehyde hexylene glycol acetal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl amyl glycolateFR
 allyl cyclohexyl propionateFL/FR
 amber carbinolFR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 bay leaf oilFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
 carrot seed oilFL/FR
 cassia bark oilFL/FR
 cedarwood oils 
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
beta-damasconeFL/FR
gamma-decalactoneFL/FR
 decanolFL/FR
9-decen-1-olFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 diphenyl oxideFL/FR
 ethyl cinnamateFL/FR
 ethyl maltolFL/FR
 ethyl vanillinFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 floral pyranolFR
 gardenia acetalFR
 geraniolFL/FR
 green acetateFR
 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
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 mandarin aldehydeFL/FR
 marine pyridineFR
 melon nonenoateFL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 muguet carboxaldehydeFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nerolidolFL/FR
 nonanalFL/FR
 nonanolFL/FR
 ocean propanalFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 peony alcoholFR
 pepper oil blackFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl propionateFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rhubarb acetate 
 rose butanoateFL/FR
 santallFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verdoracineFR
 verymossFR
 vetiver oilFL/FR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
potential uses :
 amber
 balsam
 chamomile
 herbal
 musk
 oriental
 pine
 spice
natural occurrence in :    note
 not found in nature  

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