labdanum ethanone
 
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IUPAC name :1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
InChI :InChI=1/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3
InChIKey :JNHLHPMTMTYLCP-UHFFFAOYAP
SMILES :CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C
(EINECS) number :218-037-8
cas number :2040-10-0
molar refractivity :64.31 ± 0.3 cm3
parachor :515.7 ± 4.0 cm3
index of refraction :1.495 ± 0.02
surface tension :30.1 ± 3.0 dyne/cm
density :0.927 ± 0.06 g/cm3
polarizability :25.49 ± 0.5 10-24cm3
xlogp : 4.60
molecular weight : 204.3080000
formula :C14 H20 O
BioActivity Analysis :79248
 
 
export tariff code :unspecified
fda reg :unspecified
 

Suppliers :
PFW :ORINOX™
≥99%

organoleptics :
odor type :woody
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
strong dry woody labdanum rose musk orangeflower

properties :
appearence :colorless to pale yellow solid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 46.00 to 47.00 °C. @ 760.00 mm Hg
logp : 4.60

safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) :> 212.00  °F.  TCC  ( > 100.00 °C. )
recommendation for labdanum ethanone usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for labdanum ethanone usage levels up to :
 not for flavor use.

safety references :
EPI System :view
 
 
 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
(EINECS) number :218-037-8
chemidplus :002040100
EPA Substance Registry Services :2040-10-0
NLM Chemical Carcinogenesis Research Information System :2040-10-0
NLM Developmental and Reproductive Toxicity :2040-10-0
NLM Env. Mutagen Info. Center :2040-10-0
NLM GENetic TOXicology :2040-10-0
dtp/nci :15340

references :
 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
pubchem :217102

other :
synonyms :
tert-butyl dimethyl acetophenone
4'-tert-butyl-2',6'-dimethyl acetophenone
1-(4-(1,1-dimethyl ethyl)-2,6-dimethyl phenyl) ethanone
 labdanum ethanone
 orinox

soluble in :
 alcohol

insoluble in :
 water

stability :
 cream
 detergent
 fabric softener
 soap

(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl cyclohexyl propionate
 ambroxan
alpha-amyl cinnamaldehyde
isoamyl salicylate
 amyris wood oil
 animal carbolactone
para-anisyl acetate
para-anisyl alcohol
 benzoin resinoid
 benzyl alcohol
 benzyl cinnamate
 benzyl isoeugenol
 benzyl salicylate
 bois de rose oil
isobornyl acetate
isobutyl cinnamate
 carrot seed oil
 cassia bark oil
 cedryl methyl ether
 chamomile oil
 cinnamyl alcohol
 clary sage oil
 clove bud oil
 coriander seed oil
 costus root oil
 costus valerolactone
 coumarin
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
 decanal
 decanol
 deertongue absolute
 dimethyl benzyl carbinol
 dodecanal
 dodecanol
 ethyl cinnamate
 ethyl laurate
 ethyl maltol
 ethyl vanillin
 eugenol
isoeugenyl acetate
 floral pyranol
 frankincense oil
 frankincense resinoid
 galbanum oil
 gardenia oxide
 geranium oil
 green acetate
 guaiacwood oil
 gurjun balsam oil
 heliotropin
 heliotropyl acetone
 heliotropyl diethyl acetal
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
alpha-hexyl cinnamaldehyde
 hexyl tiglate
 ho leaf oil
 indole
 ionones
2,4-ivy carbaldehyde
 jasmin absolute
 juniper berry oil
 labdanum resinoid
 lavender absolute
 linalool
 linalool oxide
 maltol
 marine pyridine
 mastic resin
 methyl cedryl ketone
alpha-methyl cinnamaldehyde
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
2-methyl undecanal
 mimosa absolute
 musks
 myrrh oil
 nopyl acetate
 oakmoss absolute
 ocean propanal
 olibanum oil
 orris pyridine
 patchouli ethanone
 patchouli oil
 peony alcohol
 pepper oil black
 peru balsam oil
 phenethyl alcohol
 phenethyl salicylate
3-phenyl propionaldehyde
3-phenyl propyl alcohol
 pine needle oil
 rhodinol
 rose absolute
 rose oxides
 sandalwood oil
 santall
alpha-terpineol
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
 undecanol
10-undecen-1-al
10-undecen-1-yl acetate
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 violet methyl carbonate
 watermelon ketone
 woody acetate
 woody amylene
 woody propanol
 ylang ylang oil

(odor and/or flavor) used in :
 amber
 animal
 balsam
 floral
 herbal
 labdanum
 musk
 orange blossom fleur d'oranger
 oriental
 woody

natural occurrence in :
not found in nature



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Html Last modified 11/29/2008