InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

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Search term: FERIUCNNQQJTOY
Found by InChIKey (skeleton match)

Inherent Properties, Identifiers and References

ChemSpider ID:	259
Empirical Formula:	C₄H₈O₂
Molecular Weight:	88.1051
Nominal Mass:	88 Da
Average Mass:	88.1051 Da
Monoisotopic Mass:	88.052429 Da

Systematic Name:

butyric acid

SMILES:

O=C(O)CCC

InChI:

InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey:

FERIUCNNQQJTOY-UHFFFAOYAP

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Wikipedia Article(s)

Butyric acid (from Greek βούτυρος = butter), also known under the systematic name butanoic acid, is a carboxylic acid with the structural formula C H₃CH₂CH₂-COOH. It is found in rancid butter, parmesan cheese, vomit, and body odor and has an unpleasant smell and acrid taste, with a sweetish aftertaste (similar to ether). Butyric acid can be detected by mammals with good scent detection abilities (such as dogs) at 10 ppb, whereas humans can detect it in concentrations above 10 ppm. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Eust quio et al.. Discovery and characterization of a marine bacterial SAM-dependent chlorinase, Nature Chemical Biology, doi: 10.1038/NChemBio.2007.56, published online 2 December 2007.

[DOI: 10.1038/NChemBio.2007.56]

User Data

experimental physchem properties

Melting Point: -8

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: -5 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: 162-164

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: 164

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: 164 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: 69(156F)

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: 71 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: 0.964

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: 0.952-0.956

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: 1.3969

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: 1.397-1.399

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 liquid/strong, rancid, butterlike odour

Visual appearance of the given substance.

Appearance: colourless liquid with the extremely unpleasant smell of rancid butter

Visual appearance of the given substance.

Stability: Flammable. Incompatible with strong oxidizing agents, aluminium and most other commonmetals, alkalies, reducing agents.

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

Toxicity: ORL-RAT LD50 2940 mg kg-1, IPR-MUS LD50 3180 mg kg-1, SKN-RBT LD50 530 mg kg-1, ORL-MUS LD50 500 mg kg-1, SCU-MUS LD50 3180 mg kg-1, IVN-MUS LD50 800 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: CORROSIVE

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation. Very unpleasant smell, sodo not use in the open laboratory!

See Chemical Safety

Names and Synonyms

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

107-92-6 [RN]

1-butanoic acid

butanoic acid

Propanecarboxylic acid

1-butanoate

1-Butyrate

1-Propanecarboxylate

Butanate

Ethylacetate [Wiki]

n-Butanoate

More...

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 0.78 XLogP: 0.70 ALOGPS: 0.78	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.04	ACD/LogD (pH 7.4):	-1.83
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	9.68	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.411	Molar Refractivity:	22.14 cm³
Molar Volume:	89.1 cm³	Polarizability:	8.77 10^-24cm³
Surface Tension:	32.5 dyne/cm	Density:	0.987 g/cm³
Flash Point:	69.7 °C	Enthalpy of Vaporization:	42.39 kJ/mol
Boiling Point:	164.3 °C at 760 mmHg	Vapour Pressure:	1.35 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07
    Log Kow (Exper. database match) =  0.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.7 deg C
    BP  (exp database):  163.7 deg C
    VP  (exp database):  1.65E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.606e+004
       log Kow used: 0.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6e+004 mg/L (25 deg C)
        Exper. Ref:  HEMPHILL,L & SWANSON,WS (1964)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95433 mg/L
    Wat Sol (Exper. database match) =  60000.00
       Exper. Ref:  HEMPHILL,L & SWANSON,WS (1964)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-007  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
   Exper Database: 5.35E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (exp database)
  Log Kaw used:  -4.660  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3691  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7304
   Biowin6 (MITI Non-Linear Model):   0.8803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  220 Pa (1.65 mm Hg)
  Log Koa (Koawin est  ): 5.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  6.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-007 
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  5.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6977 E-12 cm3/molecule-sec
      Half-Life =     3.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 0.79 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1028  hours   (42.84 days)
    Half-Life from Model Lake :  1.13E+004  hours   (470.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.67            107          1000       
   Water     37.2            208          1000       
   Soil      57              416          1000       
   Sediment  0.068           1.87e+003    0          
     Persistence Time: 286 hr