InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7081
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

2-ethylbutanal

SMILES:

O=CC(CC)CC

InChI:

InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3

InChIKey:

UNNGUFMVYQJGTD-UHFFFAOYAY

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Supplemental Information

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experimental physchem properties

Boiling Point: 116-118

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: 117

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: 117 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: 21(70F)

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: 8 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: 0.814

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: 0.808-0.814

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: 1.4018

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: 1.400-1.405

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 with a pungent odour

Visual appearance of the given substance.

Appearance: liquid

Visual appearance of the given substance.

Stability: Stable, but air sensitive. Flammable. Readily forms explosive mixtures with air.Incompatible with strong bases, strong reducing agents, oxidizing agents.

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

Toxicity: ORL-RAT LD50 3980 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

.alpha.-Ethylbutyraldehyde

202-623-5 [EINECS/ELINCS]

Ethylbutyraldehyde

2-Ethylbutanal

2-ETHYLBUTYRALDEHYDE

2-Ethylbutyraldehyde [UN1178] [Flammable liquid]

2-Ethylbutyric aldehyde

2-Ethylbutyric aledhyde

3-Formylpentane

4-01-00-03310 (Beilstein Handbook Reference) [Beilstein]

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: 1.79 XLogP: 2.00 ALOGPS: 2.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.78	ACD/LogD (pH 7.4):	1.78
ACD/BCF (pH 5.5):	13.38	ACD/BCF (pH 7.4):	13.38
ACD/KOC (pH 5.5):	222.85	ACD/KOC (pH 7.4):	222.85
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.394	Molar Refractivity:	29.99 cm³
Molar Volume:	125.2 cm³	Polarizability:	11.88 10^-24cm³
Surface Tension:	23.9 dyne/cm	Density:	0.799 g/cm³
Flash Point:	21.1 °C	Enthalpy of Vaporization:	35.63 kJ/mol
Boiling Point:	118.1 °C at 760 mmHg	Vapour Pressure:	16.9 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117-119 @ 160 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3930
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9845
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8745
   Biowin6 (MITI Non-Linear Model):   0.9599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6856
 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):  2.11E+003 Pa (15.8 mm Hg)
  Log Koa (Koawin est  ): 3.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-009 
       Octanol/air (Koa) model:  1.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-008 
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5810 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.95
      Log Koc:  1.203 

 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 = 0.628 (BCF = 4.249)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.605  hours
    Half-Life from Model Lake :      112.3  hours   (4.681 days)

 Removal In Wastewater Treatment:
    Total removal:              16.18  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:               14.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61            8.4          1000       
   Water     42.1            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 196 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 11, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.74
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.39
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	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	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00