(E)-isoeugenol
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IUPAC name :2-methoxy-4-[(E)-prop-1-enyl]phenol
InChI :InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKey :BJIOGJUNALELMI-ONEGZZNKBO
SMILES :C\C=C\C1=CC(=C(C=C1)O)OC
cas number :5932-68-3
(EINECS) number :227-678-2
beilstein number :2046156
molar refractivity :50.70 ± 0.3 cm3
parachor :381.9 ± 4.0 cm3
index of refraction :1.577 ± 0.02
surface tension :38.9 ± 3.0 dyne/cm
density :1.074 ± 0.06 g/cm3
polarizability :20.10 ± 0.5 10-24cm3
XlogP : 3.00
molecular weight : 164.2010800
formula :C10 H12 O2
BioActivity Analysis :125974
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :
odor strength :medium
odor description :¹
at 100.00 %.  
sweet spicy carnation phenolic floral
odor sample from :Chem-Fleur, Inc.

properties :
appearence :colorlss to pale yellow clear viscous liquid to solid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 32.00 to 34.00 °C. @ 760.00 mm Hg
boiling point : 266.00 to 268.00 °C. @ 760.00 mm Hg
flash point : 253.00  °F.  TCC  ( 122.78 °C. )
logP (o/w) : 2.65

safety :
Oral Toxicity(LD50) :
  Intraperitoneal-Mouse    540.00  mg/kg

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
IFRA critical Effect :Sensitization
limits in the finished product for - "leave on the skin contact" :
  0.0200 % Restriction.
limits in the finished product for - "wash off the skin contact" :
  0.0200 % Restriction.
limits in the finished product for - "no skin contact" :
  0.2000 % Restriction.
recommendation for (E)-isoeugenol usage levels up to :
  2.0000 % in the fragrance concentrate.

safety references :
EPI System :view
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 2-methoxy-4-[(E)-prop-1-enyl]phenol
(EINECS) number :227-678-2
chemidplus :005932683
EPA Substance Registry Services :5932-68-3
dtp/nci :209522

references :
 2-methoxy-4-[(E)-prop-1-enyl]phenol
NIST Chemistry WebBook :3592326126
pubchem :164893

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1985)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
trans-isoeugenol
(E)-2-methoxy-4-(prop-1-enyl) phenol
trans-2-methoxy-4-(prop-1-enyl) phenol
2-methoxy-4-[(E)-prop-1-enyl]phenol
(E)-2-methoxy-4-propenyl phenol
trans-2-methoxy-4-propenyl phenol
(E)-para-propenyl quaiacol
trans-para-propenyl quaiacol

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 amyl isoeugenol
homoanisaldehyde
 benzyl isoeugenol
 cananga leaf oil
 cardamom absolute
 champaca absolute
 cinnamyl acetate
 cinnamyl isobutyrate
 clary sage absolute
isocyclogeraniol
 dianthus ethone
 elder flowers absolute
 ethyl isoeugenol
O-ethyl S-(2-furyl methyl) thiocarbonate
 eugenyl acetate
isoeugenyl acetate
isoeugenyl ethyl acetal
 eugenyl phenyl acetate
 heliotropyl diethyl acetal
(E,E)-2,4-hexadien-1-al
(Z)-jasmone
 marigold pot absolute
(E)-para-methoxycinnamaldehyde
4-methyl biphenyl
 methyl eugenol
 methyl isoeugenol
(±)-3-((2-methyl-3-furyl)thio)-2-butanone
 phenethyl salicylate
 phenyl amyl alcohol
 rhubarb oxirane
 rose oil
 thioguaiacol
 tobacco flower absolute
 tuberose absolute
 tuberose absolute concrete
 wallflower absolute
 ylang ylang absolute
 zingerone

(odor and/or flavor) used in :
 carnation
 clove
 spice

natural occurrence in :
data pagecananga oil china @ 1.54%
data pagejasmin absolute china @ 28.94%
data pagelaurel leaf oil turkey @ 0.20%
data pagemace oil CO2 extract @ 0.10%
data pagenutmeg extract co2 west indian @ trace%
data pagenutmeg flower oil @ 0.56%
data pagenutmeg leaf oil @ 0.00-0.40%
data pageosmanthus absolute @ 0.02%



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