InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

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Search term: NLZUEZXRPGMBCV-UHFFFAOYAU
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Inherent Properties, Identifiers and References

ChemSpider ID:	13835296
Empirical Formula:	C₁₅H₂₄O
Molecular Weight:	220.3505
Nominal Mass:	220 Da
Average Mass:	220.3505 Da
Monoisotopic Mass:	220.182715 Da

Systematic Name:

2,6-ditert-butyl-4-methyl-phenol

SMILES:

CC(C)(C)c1cc(C)cc(c1O)C(C)(C)C

InChI:

InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

InChIKey:

NLZUEZXRPGMBCV-UHFFFAOYAU

Std. InChI:

InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

Std. InChIKey:

NLZUEZXRPGMBCV-UHFFFAOYSA-N

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Wikipedia Article(s)

Butylated hydroxytoluene (BHT), also known as butylhydroxytoluene, is a lipophilic (fat-soluble) organic compound that is primarily used as an antioxidant food additive (E number E321) as well as an antioxidant additive in cosmetics, pharmaceuticals, jet fuels, rubber, petroleum products, electrical transformer oil, and embalming fluid. Read more... or Edit at Wikipedia...

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PubMed Articles

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

User Data

experimental physchem properties

Melting Point: 69-70

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 71 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 264-265

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 509F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 265 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 127(260F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 261F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 127 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.048

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.05

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 0.00004%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: 0.01 mmHg

No description available

miscellaneous

Appearance: White to pale-yellow, crystalline solid with a slight, phenolic odor. [food preservative]

Visual appearance of the given substance.

Appearance: white crystalline solid

Visual appearance of the given substance.

Stability: Stable, but light-sensitive. Incompatible with acid chlorides, acid anhydrides,brass, copper, copper alloys, steel, bases, oxidizing agents. Combustible.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 890 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Fresh air Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin; in animals: decreased growth rate, increased liver weight

No description available

Target Organs: Eyes, skin

No description available

Incompatibilities and Reactivities: Oxidizers

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily

No description available

Exposure Limits: NIOSH REL : TWA 10 mg/m 3 OSHA PEL ?: none

No description available

Drug Status: experimental

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,6-Di-t-butyl-4-hydroxytoluene

2,6-Di-tert-butyl-4-methylphenol

246-911-9 [EINECS/ELINCS]

4-Methyl-2,6-bis(2-methyl-2-propanyl)phenol

4-Methyl-2,6-di-t-butyl-phenol

4-Methyl-2,6-ditertbutylphenol

phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-

128-37-0

128-37-0 [RN]

1911640 [Beilstein]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	5.32	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.32	ACD/LogD (pH 7.4):	5.32
ACD/BCF (pH 5.5):	6489.36	ACD/BCF (pH 7.4):	6489.33
ACD/KOC (pH 5.5):	18636.56	ACD/KOC (pH 7.4):	18636.48
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.498	Molar Refractivity:	69.73 cm³
Molar Volume:	237.5 cm³	Polarizability:	27.64 10^-24cm³
Surface Tension:	30 dyne/cm	Density:	0.927 g/cm³
Flash Point:	118.4 °C	Enthalpy of Vaporization:	52.17 kJ/mol
Boiling Point:	263.6 °C at 760 mmHg	Vapour Pressure:	0.00624 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.03
    Log Kow (Exper. database match) =  5.10
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    MP  (exp database):  71 deg C
    BP  (exp database):  265 deg C
    VP  (exp database):  5.16E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0147 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.748
       log Kow used: 5.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (25 deg C)
        Exper. Ref:  INUI,H ET AL. (1979A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.351 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  INUI,H ET AL. (1979A)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.928E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (exp database)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.1109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7917
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 8.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2887 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.777 (BCF = 598.4)
       log Kow used: 5.10 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      258.7  hours   (10.78 days)
    Half-Life from Model Lake :       2946  hours   (122.8 days)

 Removal In Wastewater Treatment:
    Total removal:              80.64  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.373           14           1000       
   Water     10.7            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  30.4            8.1e+003     0          
     Persistence Time: 1.5e+003 hr