4-ethyl phenol
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IUPAC name :4-ethylphenol
InChI :InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChIKey :HXDOZKJGKXYMEW-UHFFFAOYAF
SMILES :CCC1=CC=C(C=C1)O
cas number :123-07-9
(EINECS) number :204-598-6
beilstein number :1363317
fema number :3156
coe number :550
jecfa number :694
fl. number :04.022
molar refractivity :37.68 ± 0.3 cm3
parachor :298.8 ± 4.0 cm3
index of refraction :1.536 ± 0.02
surface tension :37.6 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :14.93 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 122.1644000 (IUPAC)
formula :C8 H10 O
BioActivity Analysis :109335
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :p-ethyl phenol
SAFC Global® :p-Ethylphenol
≥98%, Kosher
Odor:  alcohol; medicinal
organoleptics :
odor type :smoky
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		phenolic castoreum smoke guaiacol
Luebke, William tgsc, (2006)
odor sample from :Sigma-Aldrich Inc.
odor description:
at 1.00 %.  		Smoke, phenolic, creosote and savory
Mosciano, Gerard P&F 23, No. 3, 55, (1998)
taste description:
at 2.50 ppm.  		Phenolic, smoke, bacon and ham
Mosciano, Gerard P&F 23, No. 3, 55, (1998)
properties :
appearence :white to yellow crystals
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 44.00 to 46.00 °C. @ 760.00 mm Hg
boiling point : 218.00 to 219.00 °C. @ 760.00 mm Hg
vapor pressure :0.03720 mm/Hg @ 25.00 °C.
vapor density :4.2 ( Air = 1 )
flash point : 213.00  °F.  TCC  ( 100.56 °C. )
logP (o/w) : 2.58
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 24/25 - Avoid contact with skin and 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.
Oral Toxicity(LD50) : 
  Intraperitoneal-Mouse    138.00  mg/kg

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.50 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.10 (μg/capita/day)
 
recommendation for 4-ethyl phenol fragrance usage levels up to :
 not for fragrance use.
recommendation for 4-ethyl phenol flavor usage levels up to :
  2.5000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2430
 
WGK Germany :3
 
 
 
 
4-ethylphenol
(EINECS) number :204-598-6
RTECS :SL4040000 for cas# 123-07-9
chemidplus :000123079
EPA Substance Registry Services :123-07-9
dtp/nci :62012
references :
 
4-ethylphenol
fl. number :04.022
jecfa number :694
NIST Chemistry WebBook :3232221708
pubchem :173278
Flavornet :123-07-9
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
para-ethyl phenol
1-ethyl-4-hydroxybenzene
4-ethylphenol
1-hydroxy-4-ethyl benzene
4-hydroxyethyl benzene
4-hydroxyphenyl ethane
soluble in :
 alcohol
 water, 4900 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetyl pyrrolineFL
 allspice oilFL/FR
4-allyl-2,6-dimethoxyphenolFL
 amber oilFR
 ambroxanFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 angelica root oilFL/FR
para-anisaldehydeFL/FR
 anise seed oilFL/FR
para-anisyl acetateFL/FR
 ayou wood oilFR
 bacon dithiazineFL
 benzoin resinoidFL/FR
 benzyl disulfideFL
 benzyl isoeugenolFL/FR
 benzyl salicylateFL/FR
 betel leaf oilCS
 birch tar oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 cade oilFR
 cassia bark oilFL/FR
 castoreum absoluteFL/FR
 cedarwood oils 
 chipotle chili oleoresinFL
 cistus oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 costus valerolactoneFR
 coumarinFR
para-cresyl caprylateFL/FR
 cubeb oilFL/FR
 dihydroanetholFL/FR
3,5-diisobutyl-1,2,4-trithiolaneFL
2,6-dimethoxyphenolFL/FR
2,3-dimethyl benzofuranFL
2,5-dimethyl furanFL
 dimethyl hydroquinoneFL/FR
3,7-dimethyl-6-octenoic acidFL
 dodecanalFL/FR
alpha-ethoxy-ortho-cresolFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl cinnamateFL/FR
4-ethyl guaiacolFL/FR
 ethyl laurateFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 frankincense oilFL/FR
 furfuryl mercaptanFL/FR
 guaiacolFL/FR
 guaiacwood oilFL/FR
 guaiacyl acetateFL/FR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
gamma-heptalactoneFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 immortelle absoluteFL/FR
 labdanum resinoidFR
 maltolFL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl cyclopentenoloneFL/FR
 methyl isoeugenolFL/FR
 methyl phenyl acetateFL/FR
1-methyl pyrroleFL
6-methyl quinolineFL/FR
2-methyl-1,3-dithiolaneFL
4-methyl-2,6-dimethoxyphenolFL/FR
 musks 
 narcissus absoluteFR
gamma-nonalactoneFL/FR
 oakmoss absoluteFL/FR
gamma-octalactoneFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
 pepper tree berry oilFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
3-phenyl propyl alcoholFL/FR
 phoebe oil brazil 
 prenyl mercaptanFL
 propyl 4-hydroxybenzoateFL/FR
2-propyl phenolFL/FR
 pyroligneous acidsFL/FR
 pyroligneous acids hickoryFL/FR
 santallFR
 tobacco dodecaneFR
 tonka bean absoluteFR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 vanillyl ethyl etherFL/FR
 verymossFR
 woody acetateFR
 woody amyleneFR
 woody propanolFR
2,5-xylenolFL/FR
dextro-xyloseFL
potential uses :
 bacon
 castoreum
 coffee
 cranberry
 rum
natural occurrence in :    note
 coffee  
 cranberry S
 fish  
 pork  
 raspberry plant  
 rum  

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