InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	256
Empirical Formula:	C₄H₈O
Molecular Weight:	72.1057
Nominal Mass:	72 Da
Average Mass:	72.1057 Da
Monoisotopic Mass:	72.057515 Da

Systematic Name:

butanal

SMILES:

O=CCCC Copy

InChI:

InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 Copy

InChIKey:

ZTQSAGDEMFDKMZ-UHFFFAOYAZ

Std. InChI:

InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 Copy

Std. InChIKey:

ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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butan-1-al

butanal [Wiki]

Butyl aldehyde

Butyraldehyde [Wiki]

Butyraldehyde [UN1129] [Flammable liquid]

BUTYRIC ALDEHYDE

Butyrylaldehyde

n-Butyl aldehyde

n-Butylaldehyde

n-Butyraldehyde

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20710_FLUKA

20711_FLUKA

418102_ALDRICH

538191_SIAL

AI3-00959

AI3-24198

BRN 0506061

BRN 0969165

C01412

CCRIS 3221

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Predicted Properties

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

ACD/LogP:	0.91	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.91	ACD/LogD (pH 7.4):	0.91
ACD/BCF (pH 5.5):	2.88	ACD/BCF (pH 7.4):	2.88
ACD/KOC (pH 5.5):	74.13	ACD/KOC (pH 7.4):	74.13
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.369	Molar Refractivity:	20.76 cm³
Molar Volume:	91.8 cm³	Polarizability:	8.23 10^-24cm³
Surface Tension:	22.5 dyne/cm	Density:	0.784 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	31.86 kJ/mol
Boiling Point:	77.6 °C at 760 mmHg	Vapour Pressure:	96 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.82
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  108  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99 deg C
    BP  (exp database):  74.8 deg C
    VP  (exp database):  1.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.385e+004
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.1e+004 mg/L (25 deg C)
        Exper. Ref:  UNION CARBIDE (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65793 mg/L
    Wat Sol (Exper. database match) =  71000.00
       Exper. Ref:  UNION CARBIDE (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
   Exper Database: 1.15E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -2.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.208
      Log Koa (experimental database):  3.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0083
   Biowin6 (MITI Non-Linear Model):   0.9831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9311
 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):  1.48E+004 Pa (111 mm Hg)
  Log Koa (Exp database): 3.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-010 
       Octanol/air (Koa) model:  6.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-009 
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  4.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4314 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5.19  hours
    Half-Life from Model Lake :      127.8  hours   (5.326 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                5.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.4             10.9         1000       
   Water     48.1            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 229 hr

User Data

experimental physchem properties

Melting Point: -99

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: -96 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: 75-76

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: 74.8°

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: 75 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: -11(12F)

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: 12 F

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: 0.80

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: 0.797-0.802

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: 1.3800

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: 1.377-1.387

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: colourless, mobile liquid/pungent, nutty odour

Visual appearance of the given substance.

Appearance: colourless liquid with a very unpleasant smell

Visual appearance of the given substance.

Stability: Stable. Incompatible with oxidizing agents, strong bases, strong reducing agents, strong acids. Highly flammable.

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

Toxicity: SKN-RBT LD50 3560 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: Safety glasses and gloves. Effective ventilation.

See Chemical Safety

Medical Subject Headings Classification

Spectra

RSC Databases