InChI=1/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3

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Search term: AUFZRCJENRSRLY-UHFFFAOYAV
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Inherent Properties, Identifiers and References

ChemSpider ID:	12260
Empirical Formula:	C₉H₁₂O₂
Molecular Weight:	152.1904
Nominal Mass:	152 Da
Average Mass:	152.1904 Da
Monoisotopic Mass:	152.08373 Da

Systematic Name:

2,3,5-trimethylbenzene-1,4-diol

SMILES:

Oc1c(c(c(O)c(c1)C)C)C

InChI:

InChI=1/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3

InChIKey:

AUFZRCJENRSRLY-UHFFFAOYAV

Std. InChI:

InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3

Std. InChIKey:

AUFZRCJENRSRLY-UHFFFAOYSA-N

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Supplemental Information

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experimental physchem properties

Melting Point: 169-172

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: 172 - 174 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

Flash Point: 140(284F)

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: 191 C (closed cup)

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

miscellaneous

Appearance: off-white, tan or orange powder

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents.

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

Toxicity: ORL-RAT LD50 3200 mg kg-1, IPR-MUS LD50 65 mg kg-1, SKN-RBT LD50 >200 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: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

See Chemical Safety

Safety: Safety glasses; adequate ventilation.

See Chemical Safety

Names and Synonyms

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

1,4-benzenediol, 2,3,5-trimethyl-

2,3,5-Trimethyl-1,4-benzenediol

2,3,5-Trimethylbenzene-1,4-diol

2,3,5-Trimethylbenzol-1,4-diol

.psi.-Cumohydroquinone

1,4-Dihydroxy-2,3,5-trimethylbenzene

2,3,5-Trimethyl-benzene-1,4-diol

2,3,5-trimethylhydroquinone

2,3,5-Trimethylquinol

2,3,6-Trimethylhydroquinone

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:	2.03	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.02	ACD/LogD (pH 7.4):	2.02
ACD/BCF (pH 5.5):	20.35	ACD/BCF (pH 7.4):	20.35
ACD/KOC (pH 5.5):	300.85	ACD/KOC (pH 7.4):	300.79
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.572	Molar Refractivity:	44.49 cm³
Molar Volume:	135.1 cm³	Polarizability:	17.63 10^-24cm³
Surface Tension:	45.1 dyne/cm	Density:	1.126 g/cm³
Flash Point:	146.3 °C	Enthalpy of Vaporization:	55.97 kJ/mol
Boiling Point:	298.3 °C at 760 mmHg	Vapour Pressure:	0.000723 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67
    Log Kow (Exper. database match) =  1.69
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.000786 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.017e+004
       log Kow used: 1.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-011  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.017E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (exp database)
  Log Kaw used:  -8.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0707
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.5376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.105 Pa (0.000786 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3694 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 0.601 (BCF = 3.993)
       log Kow used: 1.69 (expkow database)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.252E+006  hours   (3.022E+005 days)
    Half-Life from Model Lake : 7.911E+007  hours   (3.296E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00199         1.33         1000       
   Water     26.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 668 hr