InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

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Search term: benzaldehyde
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Inherent Properties, Identifiers and References

ChemSpider ID:	235
Empirical Formula:	C₇H₆O
Molecular Weight:	106.1219
Nominal Mass:	106 Da
Average Mass:	106.1219 Da
Monoisotopic Mass:	106.041865 Da

Systematic Name:

benzaldehyde

SMILES:

O=Cc1ccccc1

InChI:

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

InChIKey:

HUMNYLRZRPPJDN-UHFFFAOYAE

Std. InChI:

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

Std. InChIKey:

HUMNYLRZRPPJDN-UHFFFAOYSA-N

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Wikipedia Article(s)

Benzaldehyde (C₆H₅CHO) is an organic compound consisting of a benzene ring with a formyl substituent. It is the simplest aromatic aldehyde and one of the most industrially useful. This colorless liquid has a characteristic pleasant almond-like odor. In fact, benzaldehyde is the primary component of bitter almond oil and can be extracted from a number of other natural sources. Read more... or Edit at Wikipedia...

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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.

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.

Martin Walker. Some Highlights in Synthetic Organic Methodology (March 2009), ChemSpider Journal of Chemistry April 2009

This report provides a selection from the organic methodology literature, taken from articles published in 2009.

Yoshida Hisao. Photocatalytic hydroxylation of aromatic ring by using water as an oxidant, Chemical Communications, 2008

[DOI: 10.1039/b811555a]

Choi Hojae. Oxidation of secondary amines catalyzed by dirhodium caprolactamate, Chemical Communications, 2007

[DOI: 10.1039/b615805f]

Wang Tianyu. Langmuir–Schaefer films of a set of achiral amphiphilic porphyrins: aggregation and supramolecular chirality, Soft Matter, 2008

[DOI: 10.1039/b718146a]

Dräger Gerald. Enzyme-purification and catalytic transformations in a microstructured PASSflow reactor using a new tyrosine-based Ni-NTA linker system attached to a polyvinylpyrrolidinone-based matrix, Organic & Biomolecular Chemistry, 2007

[DOI: 10.1039/b712804e]

Ollevier Thierry. An efficient and mild bismuth triflate-catalysed three-component Mannich-type reaction, Organic & Biomolecular Chemistry, 2007

[DOI: 10.1039/b710794c]

Palmelund Anders. A new manifold for the Morita reaction: diene synthesis from simple aldehydes and acrylates/acrylonitrile mediated by phosphines, Chemical Communications, 2007

[DOI: 10.1039/b709157e]

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]

User Data

experimental physchem properties

Melting Point: -26

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: -26

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: -56 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: 178-179

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: 178-179

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: 178

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: 179 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: 62(143F)

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: 62(143F)

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: 63 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: 1.045

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: 1.045

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: 1.040-1.047

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: 1.5450

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: 1.545

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: 1.544 - 1.547

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: 1.48

No description available

Solubility: -1.19

No description available

miscellaneous

Appearance: colourless to yellow liquid with a sweet, strong almond odour

Visual appearance of the given substance.

Appearance: colourless to yellow liquid with an almond-like odour

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, reducing agents, steam. Air, light and moisture-sensitive.

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

Toxicity: ORL-RAT LD50 1300 mg kg-1, SCU-RBT LD50 5000 mg kg-1, ORL-GPG LD50 1000 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: WARNING: Irritates skin and eyes, harmful if swallowed

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

Almond artificial essential oil

Artificial Bitter Almond Oil

Artificial essential oil of almond

Benzal alcohol

Benzaldehyd

benzaldehyde [Wiki]

Benzaldéhyde

Benzaldehyde [UN1990] [Class 9]

Benzaldehyde [USAN]

100-52-7 [RN]

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:	1.64	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.64	ACD/LogD (pH 7.4):	1.64
ACD/BCF (pH 5.5):	10.38	ACD/BCF (pH 7.4):	10.38
ACD/KOC (pH 5.5):	185.84	ACD/KOC (pH 7.4):	185.84
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.566	Molar Refractivity:	33 cm³
Molar Volume:	101 cm³	Polarizability:	13.08 10^-24cm³
Surface Tension:	38.8 dyne/cm	Density:	1.049 g/cm³
Flash Point:	62.8 °C	Enthalpy of Vaporization:	41.5 kJ/mol
Boiling Point:	178.7 °C at 760 mmHg	Vapour Pressure:	0.974 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  1.27E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6100
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6570 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5128.6 mg/L
    Wat Sol (Exper. database match) =  6570.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
   Exper Database: 2.67E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -2.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1097
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8489
   Biowin6 (MITI Non-Linear Model):   0.9430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6997
 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):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  5.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8670 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      23.64  hours
    Half-Life from Model Lake :      344.3  hours   (14.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.67            19.9         1000       
   Water     38.5            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 346 hr

Spectra