boronia butenal
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IUPAC name :(E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-2-enal
InChI :InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+
InChIKey :FJCQUJKUMKZEMH-YRNVUSSQBY
SMILES :CC1=C(C(CCC1)(C)C)C\C=C(/C)\C=O
cas number :3155-71-3
(EINECS) number :221-597-6
molar refractivity :64.60 ± 0.3 cm3
parachor :530.4 ± 6.0 cm3
index of refraction :1.469 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.889 ± 0.06 g/cm3
polarizability :25.61 ± 0.5 10-24cm3
XlogP : 4.00
XlogP3-AA : 3.40
molecular weight : 206.3238800 (IUPAC)
formula :C14 H22 O
NMR Predictor :Predict
 
 
export tariff code :2912.29.0090
fda reg :unspecified
Suppliers :
Moellhausen :boronal
90% min. nature identical kosher
Symrise :Boronal
Odor:  floral, reminiscent of boronia, violet and freesia, with shades of hay, wood and ambergris.
Vigon :Boronal
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		dry sweet tobacco nutty violet boronia dry leaves hay wood acorns
Luebke, William tgsc, (1993)
odor sample from :International Flavors & Fragrances Inc.
substantivity :236  Hour(s)
properties :
appearence :pale yellow to yellow clear oily liquid
assay : 75.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93900 to 0.94900 @ 25.00 °C.
pounds per gallon - calc. : 7.813 to 7.897
refractive index :1.50700 to 1.51700 @ 20.00 °C.
boiling point : 296.00 to 297.00 °C. @ 760.00 mm Hg
vapor pressure :0.00100 mm/Hg @ 25.00 °C.
vapor density :7.2 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.07
shelf life : 12.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 25 - Avoid contact with eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : Irritant effect on skin: non-irritant.
Oral Toxicity(LD50) : 
  Oral-Rat    >2000.00  mg/kg

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for boronia butenal fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for boronia butenal 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
 
 
 
 
(E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-2-enal
(EINECS) number :221-597-6
chemidplus :003155713
EPA Substance Registry Services :3155-71-3
references :
 
(E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-2-enal
NIST Chemistry WebBook :2879739542
pubchem :679801
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
FMA :listed
synonyms :
 boronal
 boronia butenal
 coronal beta
2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butenal
2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-al
(E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-2-enal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetyl acetaldehyde dimethyl acetalFL
 acetyl propionylFL/FR
2-acetyl pyrazineFL/FR
2-acetyl pyridineFL/FR
3-acetyl pyridineFL/FR
2-acetyl pyrroleFL/FR
 acetyl pyrrolineFL
2-acetyl thiazoleFL/FR
5-acetyl-2,3-dihydro-1,4-thiazineFL
3-acetyl-2,5-dimethyl furanFL/FR
2-acetyl-2-thiazolineFL
2-acetyl-3,5-dimethyl pyrazineFL/FR
2-acetyl-3-ethyl pyrazineFL
2-acetyl-3-methyl pyrazineFL/FR
2-acetyl-5-methyl furanFL/FR
 acorn acetateFR
 allyl 2-ethyl butyrateFL
 amber decatrieneFR
 ambrette seed absoluteFL/FR
 ambrinol oxide 
 ambroxanFL/FR
alpha-amyl cinnamyl isovalerateFL/FR
isoamyl geranateFR
isoamyl nonanoateFL/FR
 amyl phenyl acetateFL/FR
alpha-angelica lactoneFL/FR
 anisonitrileFR
 beeswax absoluteFL/FR
 benzothiazoleFL
 bornyl isobutyrateFL/FR
 boronia absoluteFL/FR
 bran absoluteFR
 cassie absoluteFL/FR
alpha-cedrene epoxideFR
 chamomile flower oil germanyFL/FR
 champaca flower oilFR
 cherry oxyacetateFL/FR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 clary sage absoluteFL/FR
 cocoa pyrazineFL/FR
3,6-cocoa pyrazineFL
 coconut absoluteFL/FR
 coffee furanoneFL
 coumaneFL/FR
 coumarinFR
para-cresyl caprylateFL/FR
para-cresyl isovalerateFL/FR
para-cresyl laurateFL/FR
 cyclohexanone diethyl acetalFL/FR
 cyclohexyl methyl pyrazineFL
 cyperus root oilFR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
delta-damasconeFL/FR
(E,E)-2,4-decadien-1-alFL
 deertongue absoluteFR
 dibutyl sulfideFL/FR
 diethyl dimethyl-2-cyclohexenoneFR
N,N-diethyl octanamideFR
2,5-diethyl thiazoleFL
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
2,5-diethyl-4-methyl thiazoleFL
 difurfuryl etherFL
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazineFL
 dihydro-alpha-iononeFL/FR
 dihydro-beta-iononeFL/FR
 dihydroxyacetophenoneFL
 dimethyl alpha-iononeFR
 dimethyl dihydrocyclopentapyrazineFL
 dimethyl hydroquinoneFL/FR
 dimethyl iononeFR
2,3-dimethyl pyrazineFL/FR
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
2,5-dimethyl thiazoleFL
4,5-dimethyl thiazoleFL
2,5-dimethyl thiopheneFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
2,4-dimethyl-5-vinyl thiazoleFL
2-ethoxythiazoleFL
 ethyl 2-hydroxy-2-methyl butyrateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl levulinateFL/FR
 ethyl myristateFL/FR
2-ethyl octine carbonateFL
2-ethyl pyrazineFL/FR
3-ethyl pyridineFL/FR
1-ethyl-2-acetyl pyrroleFL
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL/FR
2-ethyl-4-methyl thiazoleFL/FR
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
 fig leaf absoluteFL
 filbert heptenoneFL/FR
 filbert pyrazineFL
 flouve absoluteFR
 freesia acetateFR
 furfuryl thioacetateFL
3-(2-furyl) acroleinFL
 genet absoluteFL/FR
 hay absoluteFR
 hazelnut oleoresinFL
 hazelnut pyrazineFL/FR
(E,E)-2,4-heptadien-1-olFL
gamma-heptalactoneFL/FR
 heptanolFL/FR
2-heptyl furanFL
2,4-hexadien-1-olFL
gamma-hexalactoneFL/FR
3,4-hexane dioneFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
2-hexyl-5 or 6-keto-1,4-dioxaneFL
2'-hydroxyacetophenoneFL/FR
4-hydroxybenzoic acidFL
 immortelle absoluteFL/FR
alpha-ionolFL/FR
beta-ionolFL/FR
alpha-iononeFL/FR
 ionones 
alpha-ionyl acetateFR
beta-ionyl acetateFL/FR
 irones 
 leaf acetalFL/FR
 leather propionateFR
isolongifolene ketoneFR
 maraniolCS
 mate absoluteFL/FR
 melon nonenoateFL/FR
 menthofuranFL/FR
2-methoxypyrazineFL/FR
 methyl 2-(methyl thio) acetateFL
 methyl 2-furoateFL/FR
 methyl 2-undecynoateFL
2'-methyl acetophenoneFL/FR
2-methyl anisoleFL/FR
para-methyl anisoleFL/FR
 methyl benzoxoleFL/FR
2-methyl butyraldehydeFL
 methyl heptine carbonateFL/FR
(E)-beta-methyl iononeFL/FR
iso-alpha-methyl iononeFL/FR
N-methyl iononeFL/FR
pseudomethyl iononeCS
pseudo-isomethyl iononeCS
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
alpha-isomethyl ionone (60% min.)FL/FR
alpha-isomethyl ionone (70% min.)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
alpha-isomethyl ionone (80% min.)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionone gamma supremeFL/FR
 methyl ionones 
 methyl ionyl acetateFL/FR
 methyl nicotinateFL/FR
 methyl nonane dioneFL/FR
 methyl octenoateFL/FR
 methyl octine carbonateFL/FR
para-methyl phenoxyacetaldehydeFR
2-methyl pyrazineFL/FR
6-methyl quinolineFL/FR
2-methyl quinoxalineFL
5-methyl quinoxalineFL/FR
4-methyl thiazoleFL
2-(methyl thio) acetaldehydeFL
2-methyl thio-3,5 or 6-methyl pyrazineFL/FR
 methyl valerateFL/FR
3-methyl-2-buten-1-alFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-propyl pyrazineFL/FR
2-methyl-5-isopropyl pyrazineFL
 mint lactoneFL/FR
 muguet carbinolFL/FR
 myrrh oilFL/FR
(E,E)-2,4-nonadien-1-alFL
(E,Z)-2,6-nonadien-1-alFL/FR
(E,Z)-2,6-nonadien-1-olFL/FR
3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadien-1-yl acetateFL/FR
(E)-2-nonen-1-olFL/FR
2-nonyn-1-al dimethyl acetalFR
 nutty cyclohexenoneFL/FR
 nutty quinoxalineFL/FR
 nutty thiazoleFL
 oakmoss phenolFR
 ocean propanalFL/FR
 ocimene oxiraneFR
 octanal dimethyl acetalFL/FR
3-octen-2-oneFL/FR
 orris absoluteFL/FR
 orris butenoneFR
 orris pyridineFR
 paprika oleoresinFL/FR
 peanut dithiazineFL
 peanut oxazoleFL
 phenoxyethyl propionateFL/FR
 phenyl acetic acidFL/FR
ketoisophoroneFL/FR
(+)-beta-pineneFL/FR
beta-pineneFL/FR
laevo-beta-pineneFL/FR
 popcorn pyrimidineFL/FR
 propenyl guaetholFL/FR
 propionaldehydeFL
2-propionyl thiazoleFL
2-propionyl-2-thiazolineFL
 propyl benzoateFL/FR
isopropyl pyrazineFL
2-propyl pyridineFL
 saffron indenoneFL/FR
 saffron pyranoneFR
 saffron resinoidFL/FR
 safranalFL/FR
 sandalwood oilFL/FR
 shoyu pyrazineFL/FR
 sulfuryl butyrateFL/FR
 sulfuryl decanoateFL/FR
 sulfuryl formateFL
 sulfuryl hexanoateFL/FR
 sulfuryl isobutyrateFL/FR
 sulfuryl octanoateFL/FR
 sulfuryl propionateFL/FR
 sweet pea absoluteFR
 tetrahydrofurfuryl propionateFL
 tetrahydroionolFR
2,3,5,6-tetramethyl pyrazineFL
 theaspiraneFL/FR
(E)-tiglic aldehydeFL/FR
 tobacco butenalFR
 tobacco cyclohexenoneFL/FR
 tobacco dodecaneFR
 tobacco flower absoluteFR
 tobacco leaf absoluteFR
 tobacco noneneFR
 tonka bean absoluteFR
 tonka bean resinoidFR
 tonka furanoneFL/FR
 tonka undecanoneFR
3,5,5-trimethyl hexanolFL/FR
2,4,5-trimethyl oxazoleFL
2,3,5-trimethyl pyrazineFL
 tropical thiazoleFL/FR
 valeraldehydeFL/FR
 valeraldehyde dibutyl acetalFL/FR
 valeraldehyde propylene glycol acetalFL/FR
gamma-valerolactoneFL/FR
 verbena absolute franceFL
2-vinyl pyrazineFL
 vinyl sulfurolFL
 violet decenolFR
 violet dienyneFR
 violet flower absoluteFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 violet nitrileFR
 violet propanolFR
 whiskey lactoneFL/FR
 woodruff absoluteFR
 woody amyleneFR
 woody dioxolaneFR
 woody etherFR
potential uses :
 acorn
 aldehydic
 ambergris
 boronia
 freesia
 hay new mown hay foin coupe
 herbal
 leaf autumn leaf
 metallic
 tobacco tabac tabaco
 violet
 woody
natural occurrence in :    note
 not found in nature  

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