InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	512
Empirical Formula:	C₃H₆O
Molecular Weight:	58.0791
Nominal Mass:	58 Da
Average Mass:	58.0791 Da
Monoisotopic Mass:	58.041865 Da

Systematic Name:

propanal

SMILES:

O=CCC

InChI:

InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3

InChIKey:

NBBJYMSMWIIQGU-UHFFFAOYAZ

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Wikipedia Article(s)

Propionaldehyde or propanal is the organic compound with the formula CH₃CH₂CHO. It is a saturate 3-carbon aldehyde and is a structural isomer of acetone. It is a colourless liquid with a slightly irritating, fruity odour. Propionaldehyde is mainly produced through the hydroformylation, by combining synthesis gas (carbon monoxide and hydrogen) with ethylene using a metal catalyst: :CO + H₂ + C₂H₄ → CH₃CH₂CHO Read more... or Edit at Wikipedia...

Associated Data Sources and Commercial Suppliers

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Supplemental Information

Links & References

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: -81

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: -81 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: 47-49

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: 49°

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: 46 - 50 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: -40(-40F)

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: -26 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: 0.81

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: 0.800-0.805

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: 1.3620

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

logP: 0.59

No description available

miscellaneous

Appearance: colourless, mobile liquid/sharp, pungent odour

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Highly flammable. Incompatible with 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 1410 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, 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

1-Propanal

1-Propanone

n-Propionaldehyde

propionaldehyde [Wiki]

Aldehyde propionique

Propanalaldehyde

Proprionaldehyde

123-38-6 [RN]

204-623-0 [EINECS/ELINCS]

Aldehyde C-3

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: 0.38 XLogP: 0.60 ALOGPS: 0.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.37	ACD/LogD (pH 7.4):	0.37
ACD/BCF (pH 5.5):	1.13	ACD/BCF (pH 7.4):	1.13
ACD/KOC (pH 5.5):	38.1	ACD/KOC (pH 7.4):	38.1
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.347	Molar Refractivity:	16.13 cm³
Molar Volume:	75.3 cm³	Polarizability:	6.39 10^-24cm³
Surface Tension:	20.5 dyne/cm	Density:	0.77 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	28.31 kJ/mol
Boiling Point:	49.3 °C at 760 mmHg	Vapour Pressure:	299 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33
    Log Kow (Exper. database match) =  0.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  317  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  48 deg C
    VP  (exp database):  3.17E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.299e+004
       log Kow used: 0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.06e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8249e+005 mg/L
    Wat Sol (Exper. database match) =  306000.00
       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 :   9.01E-005  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
   Exper Database: 7.34E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.635E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (exp database)
  Log Kaw used:  -2.523  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.113
      Log Koa (experimental database):  3.020

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0045
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0931  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0006
   Biowin6 (MITI Non-Linear Model):   0.9827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9051
 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):  4.23E+004 Pa (317 mm Hg)
  Log Koa (Exp database): 3.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-011 
       Octanol/air (Koa) model:  2.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-009 
       Mackay model           :  5.68E-009 
       Octanol/air (Koa) model:  2.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9908 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763
      Log Koc:  0.441 

 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: 0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  7.34E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      6.857  hours
    Half-Life from Model Lake :      138.7  hours   (5.779 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.31            13.1         1000       
   Water     48.2            360          1000       
   Soil      48.4            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 253 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 5, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.22
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.21
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.17
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.07
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Spectra

Type: HNMR

Associated Hyperlink: http://usefulchem.wikispaces.com/Exp118

Comments: Dr. Jean-Claude Bradley's laboratory at Drexel University

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