InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6883
Empirical Formula:	C₈H₈O₂
Molecular Weight:	136.1479
Nominal Mass:	136 Da
Average Mass:	136.1479 Da
Monoisotopic Mass:	136.052429 Da

Systematic Name:

methyl benzoate

SMILES:

O=C(OC)c1ccccc1 Copy

InChI:

InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 Copy

InChIKey:

QPJVMBTYPHYUOC-UHFFFAOYAK

Std. InChI:

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 Copy

Std. InChIKey:

QPJVMBTYPHYUOC-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

Roman Kaiser. Meaningful Scents Around the World: Olfactory, Chemical, Biological, and Cultural Considerations

This book takes the reader on a fascinating fragrant journey around the world to some of the exciting places the author has visited during his 30 years of olfactory research. Following an introductory section to the world of natural scents, including their biological meaning and history, the fragrance and flavor chemist, Roman Kaiser, who is renowned for his 'headspace' analytical technique, revisits some memorable scents.

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors , J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	2.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.2	ACD/LogD (pH 7.4):	2.2
ACD/BCF (pH 5.5):	27.47	ACD/BCF (pH 7.4):	27.47
ACD/KOC (pH 5.5):	372.9	ACD/KOC (pH 7.4):	372.9
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.509	Molar Refractivity:	38.02 cm³
Molar Volume:	127.3 cm³	Polarizability:	15.07 10^-24cm³
Surface Tension:	36.1 dyne/cm	Density:	1.069 g/cm³
Flash Point:	80.2 °C	Enthalpy of Vaporization:	43.57 kJ/mol
Boiling Point:	199.5 °C at 760 mmHg	Vapour Pressure:	0.34 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.83
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -15 deg C
    BP  (exp database):  199 deg C
    VP  (exp database):  3.80E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1344
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2100 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3493.6 mg/L
    Wat Sol (Exper. database match) =  2100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-005  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
   Exper Database: 3.24E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.052E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -2.878  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6923
   Biowin6 (MITI Non-Linear Model):   0.8404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6694
 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):  50.7 Pa (0.38 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-008 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.74E-006 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8440 E-12 cm3/molecule-sec
      Half-Life =    12.672 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.24E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      22.28  hours
    Half-Life from Model Lake :      340.8  hours   (14.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                1.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.33            304          1000       
   Water     28.5            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 426 hr

User Data

experimental physchem properties

Melting Point: -12

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: -12 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: 198-200

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: 198

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: 199 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: 82(179F)

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: 83 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

Specific Gravity: 1.094

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: 1.082-1.089

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: 1.5170

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

Refraction Index: 1.513-1.520

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

logP: 2.12

No description available

Solubility: -1.85

No description available

miscellaneous

Appearance: colourless liquid with a pungent, heavy, floral odour with fruity undertones

Visual appearance of the given substance.

Appearance: colourless to light yellow fragrant liquid

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, strong bases.

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

Toxicity: ORL-RAT LD50 1350 mg kg-1, ORL-MUS LD50 3330 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: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO

Spectra

Curation

RSC Databases