InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

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Search term: GSEJCLTVZPLZKY-UHFFFAOYAL
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Inherent Properties, Identifiers and References

ChemSpider ID:	13835630
Empirical Formula:	C₆H₁₅NO₃
Molecular Weight:	149.1882
Nominal Mass:	149 Da
Average Mass:	149.1882 Da
Monoisotopic Mass:	149.105193 Da

Systematic Name:

2-(bis(2-hydroxyethyl)amino)ethanol

SMILES:

OCCN(CCO)CCO

InChI:

InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

InChIKey:

GSEJCLTVZPLZKY-UHFFFAOYAL

Std. InChI:

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

Std. InChIKey:

GSEJCLTVZPLZKY-UHFFFAOYSA-N

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Wikipedia Article(s)

Triethanolamine, often abbreviated as TEA, is an organic chemical compound which is both a tertiary amine and a triol. A triol is a molecule with three alcohol groups. Like other amines, triethanolamine is a weak base due to the lone pair of electrons on the nitrogen atom. Triethanolamine can also be abbreviated as TEOA, which can help to distinguish it from triethylamine. Approximately 150 Mkg were produced in 1999. Read more... or Edit at Wikipedia...

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User Data

experimental physchem properties

Melting Point: 19-21

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: 18 - 21 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: 206-207/15mm

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: 190 - 193 C at 5 mm Hg, ca. 335 C at 760 mm Hg (decomposes)

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: 185(365F)

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: 185 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: 1.124

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

Refraction Index: 1.4835

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: viscous colourless or light yellow liquid or white solid

Visual appearance of the given substance.

Stability: Stable. Incompatible with oxidizing agents and acids.Light and air sensitive.

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

Toxicity: ORL-RAT LD50 4920 mg kg-1 , IPR-MUS LD50 1450 mg kg-1, ORL-GPG LD50 5300 mg kg-1, ORL-RBT LD50 5160 mg kg-1, ORL-MUS LD50 7400 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

2,2',2''-Nitrilotriethanol

2,2',2''-Nitrilotriéthanol

ethanol, 2,2',2''-nitrilotris-

102-71-6 [RN]

2,2',2"-nitrilotrisethanol

2,2',2"-trihydroxy-triethylamine

2,2',2-Nitrilotriethanol

2,2',2''-nitrilotris(ethanol)

2,2',2''-Nitrilotrisethanol

2,2',2''-Trihydroxytriethylamine

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:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1.57
#H bond acceptors:	4	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	63.93 Å²
Index of Refraction:	1.511	Molar Refractivity:	38.17 cm³
Molar Volume:	127.3 cm³	Polarizability:	15.13 10^-24cm³
Surface Tension:	54.9 dyne/cm	Density:	1.171 g/cm³
Flash Point:	185 °C	Enthalpy of Vaporization:	67.02 kJ/mol
Boiling Point:	335.4 °C at 760 mmHg	Vapour Pressure:	8.38E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.48
    Log Kow (Exper. database match) =  -1.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    MP  (exp database):  20.5 deg C
    BP  (exp database):  335.4 deg C
    VP  (exp database):  3.59E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-012  atm-m3/mole
   Group Method:   3.38E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (exp database)
  Log Kaw used:  -9.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0946  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9634
   Biowin6 (MITI Non-Linear Model):   0.9511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3155
 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):  0.000479 Pa (3.59E-006 mm Hg)
  Log Koa (Koawin est  ): 8.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00627 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5347 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+008  hours   (7.128E+006 days)
    Half-Life from Model Lake : 1.866E+009  hours   (7.777E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000105        2.32         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr