4-tert-butyl phenol
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IUPAC name :4-tert-butylphenol
InChI :InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey :QHPQWRBYOIRBIT-UHFFFAOYAM
SMILES :CC(C)(C)C1=CC=C(C=C1)O
cas number :98-54-4
(EINECS) number :202-679-0
beilstein number :1817334
fema number :3918
jecfa number :733
fl. number :04.064
molar refractivity :46.52 ± 0.3 cm3
parachor :370.3 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :32.9 ± 3.0 dyne/cm
density :0.971 ± 0.06 g/cm3
polarizability :18.44 ± 0.5 10-24cm3
XlogP : 3.40
XlogP3 : 3.30
molecular weight : 150.2175600 (IUPAC)
formula :C10 H14 O
BioActivity Analysis :70137
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :175.300
177.1580
177.1585
177.2410
Suppliers :
Nanjing :4-tert-Butylphenol
orders in chinese.
Penta :para-tert-butyl phenol
Pfaltz & Bauer :4-tert-Butylphenol
96%
SAFC Global® :4-tert-Butyl phenol
≥99%
TCI AMERICA :4-tert-Butylphenol
>98.0%(GC)
organoleptics :
odor type :leathery
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in propylene glycol.  		oakmoss leather
properties :
appearence :colorless to amber powder
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 98.00 to 101.00 °C. @ 760.00 mm Hg
boiling point : 236.00 to 238.00 °C. @ 760.00 mm Hg
vapor pressure :0.03810 mm/Hg @ 25.00 °C.
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 3.31
safety :
most important hazard(s) :Xi N - Irritant, Dangerous for the environment.
  R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
S 57 - Use appropriate containment to avoid enviromental contamination.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) : 
  Oral-Rat    3250.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Intraperitoneal-Rat    225.00  mg/kg
National Technical Information Service. Vol. OTS0573039

Intraperitoneal-Mouse    78.00  mg/kg
Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.

Oral-Mammal ?    1500.00  mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  2520.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Skin-Mammal ?  1580.00  mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :food contact resinous and polymeric coatings
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
 
IFRA critical Effect :Sensitization and depigmentation
recommendation for 4-tert-butyl phenol fragrance usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
recommendation for 4-tert-butyl phenol flavor usage levels up to :
 not for flavor use.
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
IUCLID :view
NIOSH International Chemical Safety Cards :search
IFRA :IFRA - ( Found under : p-tert-Butylphenol )
Cancer Citations :Search
Toxicology Citations :Search
Carcinogenic Potency Database :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3077
 
WGK Germany :2
 
 
 
 
4-tert-butylphenol
(EINECS) number :202-679-0
RTECS :98-54-4
chemidplus :000098544
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :98-54-4
dtp/nci :3697
references :
 
4-tert-butylphenol
fl. number :04.064
jecfa number :733
NIST Chemistry WebBook :2098037944
pubchem :150457
Cosmetics :
Cosmetic uses : not used anymore
other :
CosIng :cosmetic data
RIFM :listed
FDA Everything Added to Food in the United States (EAFUS)View
FDA Listing of Food Additive Status Part I (A through GView
FDA Listing of Food Additive Status Part II (H through ZView
synonyms :
 butyl phen
para-tert-butyl phenol
4-tert-butylphenol
4-(1,1-dimethyl ethyl) phenol
1-hydroxy-4-tert-butyl benzene
soluble in :
 alcohol
 water, 580 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 algae absoluteFR
 amber oilFR
alpha-amyl cinnamyl acetateFL/FR
2-isobutyl quinolineFR
isobutyl quinolineFR
isobutyl quinolineFR
6-tert-butyl-meta-cresolFL/FR
 cananga fruit oilFR
 cananga leaf oilFR
 cananga oilFL/FR
 cananga oil chinaFL/FR
 castoreum absoluteFL/FR
 citronellolFL/FR
(±)-citronellolFL/FR
meta-cresolCS
 cuminyl alcoholFL/FR
2,6-dimethoxy-4-vinyl phenolFL
 dimethyl octanolFL/FR
2,3-dimethyl pyrazineFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
3-ethyl pyridineFL/FR
 floral methanolFR
2-furfurylidene butyraldehydeFL
 genet absoluteFL/FR
 leather cyclohexanolFR
 leather notes 
 leather propionateFR
 lovage root oilFL/FR
 marine pyridineFR
 methyl cedryl ketoneFL/FR
 methyl delta-iononeFL/FR
4-methyl guaiacolFL/FR
6-methyl quinolineFL/FR
 oakmoss enhancer 
 oakmoss notes 
 oakmoss oilFR
 oakmoss phenolFR
 orris pyridineFR
 osmanthus absoluteFL/FR
 phenoxyacetaldehyde 50% in benzyl alcoholFR
 saffron indenoneFL/FR
 thyme undecaneFR
 verymossFR
 woody leather notes 
potential uses :
 animal
 leather
natural occurrence in :    note
 not found in nature  

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