InChI=1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

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Search term: OZZYKXXGCOLLLO-TWTPFVCWBY
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Inherent Properties, Identifiers and References

ChemSpider ID:	1267058
Empirical Formula:	C₈H₁₂O₂
Molecular Weight:	140.1797
Nominal Mass:	140 Da
Average Mass:	140.1797 Da
Monoisotopic Mass:	140.08373 Da

Systematic Name:

ethyl (2E,4E)-hexa-2,4-dienoate

SMILES:

O=C(OCC)\C=C\C=C\C

InChI:

InChI=1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

InChIKey:

OZZYKXXGCOLLLO-TWTPFVCWBY

Std. InChI:

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

Std. InChIKey:

OZZYKXXGCOLLLO-TWTPFVCWSA-N

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experimental physchem properties

Boiling Point: 195-196

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: 195-196°

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

Specific Gravity: 0.948

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: 0.936-0.939

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: 1.4950

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: 1.491-1.498

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; warm, fruity aroma

Visual appearance of the given substance.

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

2,4-Hexadienoic acid, ethyl ester (9CI)

2,4-hexadienoic acid, ethyl ester, (2E,4E)-

Ethyl (2E,4E)-2,4-hexadienoate

ethyl (2E,4E)-hexa-2,4-dienoate

(2E,4E)-ethyl hexa-2,4-dienoate

2,4-hexadienoic acid, ethyl ester

2,4-Hexadienoic acid, ethyl ester, (E,E)-

2,4-Hexadienoic acid, ethyl ester, (E,E)- (9CI)

2,4-Hexadienoic acid, ethyl ester, (E,E)-)

219-258-2 [EINECS/ELINCS]

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Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	2.39	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.39	ACD/LogD (pH 7.4):	2.39
ACD/BCF (pH 5.5):	38.73	ACD/BCF (pH 7.4):	38.73
ACD/KOC (pH 5.5):	476.82	ACD/KOC (pH 7.4):	476.82
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.454	Molar Refractivity:	41 cm³
Molar Volume:	151.3 cm³	Polarizability:	16.25 10^-24cm³
Surface Tension:	28.4 dyne/cm	Density:	0.926 g/cm³
Flash Point:	69.4 °C	Enthalpy of Vaporization:	43.17 kJ/mol
Boiling Point:	195.5 °C at 760 mmHg	Vapour Pressure:	0.418 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.451  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  195.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  747.7
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2156.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-004  atm-m3/mole
   Group Method:   2.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -2.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9634
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3279  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2630
 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):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 4.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  6.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  4.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4977 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.33
      Log Koc:  1.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.147 (BCF = 14.03)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.07  hours   (1.128 days)
    Half-Life from Model Lake :      394.6  hours   (16.44 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.49            2.55         1000       
   Water     29.2            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.15            1.87e+003    0          
     Persistence Time: 262 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 6, 0, 2, 4, 0, 2, 1, 0, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.08
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00