InChI=1/C2H4O/c1-2-3/h2H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	172
Empirical Formula:	C₂H₄O
Molecular Weight:	44.0526
Nominal Mass:	44 Da
Average Mass:	44.0526 Da
Monoisotopic Mass:	44.026215 Da

Systematic Name:

acetaldehyde

SMILES:

O=CC Copy

InChI:

InChI=1/C2H4O/c1-2-3/h2H,1H3 Copy

InChIKey:

IKHGUXGNUITLKF-UHFFFAOYAB

Std. InChI:

InChI=1S/C2H4O/c1-2-3/h2H,1H3 Copy

Std. InChIKey:

IKHGUXGNUITLKF-UHFFFAOYSA-N

LicenseWikipedia Article(s)

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Articles

Identifiers

Names and Synonyms
Database ID(s)

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

1632-89-9 [RN]

216-641-6 [EINECS/ELINCS]

223-921-1 [EINECS/ELINCS]

4122-13-8 [RN]

Acetaldehyde [Wiki]

Acétaldéhyde

acetylaldehyde [Wiki]

ethaldehyde

Ethylaldehyde

12772-68-8 [RN]

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

00070_FLUKA

00071_FLUKA

36611_RIEDEL

402788_SIAL

506788_SUPELCO

63990_FLUKA

AI3-31167

AIDS186245

AIDS-186245

C00084

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Predicted Properties

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

ACD/LogP:	-0.16	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.16	ACD/LogD (pH 7.4):	-0.16
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	19.58	ACD/KOC (pH 7.4):	19.58
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.314	Molar Refractivity:	11.5 cm³
Molar Volume:	58.8 cm³	Polarizability:	4.55 10^-24cm³
Surface Tension:	17.6 dyne/cm	Density:	0.748 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	25.76 kJ/mol
Boiling Point:	18.6 °C at 760 mmHg	Vapour Pressure:	965 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.17
    Log Kow (Exper. database match) =  -0.34
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  33.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  910  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -123 deg C
    BP  (exp database):  20.1 deg C
    VP  (exp database):  9.02E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.568e+005
       log Kow used: -0.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7667e+005 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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-005  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
   Exper Database: 6.67E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (exp database)
  Log Kaw used:  -2.564  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0112
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9929
   Biowin6 (MITI Non-Linear Model):   0.9823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8791
 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):  1.2E+005 Pa (902 mm Hg)
  Log Koa (Koawin est  ): 2.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-011 
       Octanol/air (Koa) model:  4.11E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-010 
       Mackay model           :  2E-009 
       Octanol/air (Koa) model:  3.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9800 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498
      Log Koc:  0.176 

 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: -0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  6.67E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      6.503  hours
    Half-Life from Model Lake :      126.6  hours   (5.275 days)

 Removal In Wastewater Treatment:
    Total removal:               5.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.9             16.2         1000       
   Water     49.5            360          1000       
   Soil      46.5            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 253 hr

User Data

experimental physchem properties

Melting Point: 192-196 subl.

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: -128

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: -124 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: 20.8

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: 69F

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: 21°

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: 20 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: 55(131F)

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: -27(-17F)

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: -36F

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: -39 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

Freezing Point: -190F

No description available

Specific Gravity: 0.780

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: 0.79

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: 0.804-0.811(0°/20°)

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: 1.3316

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: 1.360-1.380

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

Solubility: Miscible

No description available

Ionization Potential: 10.22 eV

No description available

Vapor Pressure: 740 mmHg

No description available

miscellaneous

Appearance: Colorless liquid or gas (above 69F) with a pungent, fruity odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Appearance: flammable, colourless liquiduid/pungent ethereal odour

Visual appearance of the given substance.

Stability: Stable, but air sensitive. Substances to be avoided include strong oxidizing agents, strong acids, reducing agents, alkalies, halogens, halogen oxides. Highly flammable.Vapour/air mixtures explosive over a very wide concentration range. May form peroxides in storage.

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

Toxicity: ORL-RAT LD50 661 mg kg-1, SKN-RBT LD50 3540 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: DANGER: FLAMMABLE, irritates skin and eyes

See Chemical Safety

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Safety: Safety glasses. Effective ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

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

No description available

Symptoms: Irritation eyes, nose, throat; eye, skin burns; dermatitis; conjunctivitis; cough; central nervous system depression; delayed pulmonary edema; in animals: kidney, reproductive, teratogenic effects; [p otential occupational carcinogen]

No description available

Target Organs: Eyes, skin, respiratory system, kidneys, central nervous system, reproductive system Cancer Site [in animals: nasal cancer]

No description available

Incompatibilities and Reactivities: Strong oxidizers, acids, bases, alcohols, ammonia & amines, phenols, ketones, HCN, H2S [Note: Prolonged contact with air may cause formation of peroxides that may explode and burst containers; easily undergoes polymerization.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench

No description available

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