InChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

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Search term: VVQNEPGJFQJSBK-UHFFFAOYAN
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Inherent Properties, Identifiers and References

ChemSpider ID:	6406
Empirical Formula:	C₅H₈O₂
Molecular Weight:	100.1158
Nominal Mass:	100 Da
Average Mass:	100.1158 Da
Monoisotopic Mass:	100.052429 Da

Systematic Name:

methyl 2-methylprop-2-enoate

SMILES:

O=C(OC)\C(=C)C

InChI:

InChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

InChIKey:

VVQNEPGJFQJSBK-UHFFFAOYAN

Std. InChI:

InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

Std. InChIKey:

VVQNEPGJFQJSBK-UHFFFAOYSA-N

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: -48

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: >150

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: -48 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: 100-101

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: 214F

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: 100 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: 10(50F)

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: 10 C (closed cup)

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

Freezing Point: -54F

No description available

Specific Gravity: 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

Specific Gravity: 0.94

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: 1.4140

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

Solubility: 1.5%

No description available

Ionization Potential: 9.70 eV

No description available

Vapor Pressure: 29 mmHg

No description available

miscellaneous

Appearance: Colorless liquid with an acrid, fruity odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Prone to autopolymerisation, especially in light; typically inhibited with ca.10 ppm hydroquinone momomethyl ether or 25 ppm hydroquinone. Incompatible with strongoxidizing agents, peroxides, bases, a cids, reducing agents,amines, halogens, nitric acid, nitrates, polymerizationcatalysts. Light sensitive. Highly flammable. May react violently withpolymerization initiators.

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

Toxicity: ORL-RAT LD50 7872 mg kg-1, IPR-RAT LD50 1328 mg kg-1, SCU-RAT LD50 7500 mg kg-1, IPR-GPG LD50 LD50 2000 mg kg-1, ORL-MUS LD50 5204 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, eyes, lungs

See Chemical Safety

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

See Chemical Safety

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

See Chemical Safety

Safety: Safety glasses, good ventilation. Keep off skin.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; dermatitis

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Nitrates, oxidizers, peroxides, strong alkalis, moisture [Note: May polymerize if subjected to heat, oxidizers, or ultraviolet light. Usually contains an inhibitor such as hydroquinone.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 100 ppm (410 mg/m 3 ) OSHA PEL : TWA 100 ppm (410 mg/m 3 )

No description available

Names and Synonyms

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

252-449-9 [EINECS/ELINCS]

2-propenoic acid, 2-methyl-, methyl ester

35233-69-3 [RN]

Lucite

Methyl .alpha.-methylacrylate

methyl 2-methylprop-2-enoate

Methyl methacrylate

162221-54-7 [RN]

2-(Methoxycarbonyl)-1-propene

2-(methoxycarbonyl)propene

More...

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:	1.35	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.35	ACD/LogD (pH 7.4):	1.35
ACD/BCF (pH 5.5):	6.2	ACD/BCF (pH 7.4):	6.2
ACD/KOC (pH 5.5):	128.53	ACD/KOC (pH 7.4):	128.53
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.4	Molar Refractivity:	26.55 cm³
Molar Volume:	109.4 cm³	Polarizability:	10.52 10^-24cm³
Surface Tension:	23.5 dyne/cm	Density:	0.914 g/cm³
Flash Point:	10 °C	Enthalpy of Vaporization:	33.96 kJ/mol
Boiling Point:	100.3 °C at 760 mmHg	Vapour Pressure:	36.9 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.28
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -48 deg C
    BP  (exp database):  100.5 deg C
    VP  (exp database):  3.85E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7747
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (25 deg C)
        Exper. Ref:  NEMEC,JW & KIRSCH,LS (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21850 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  NEMEC,JW & KIRSCH,LS (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
   Exper Database: 3.37E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -1.861  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7712
   Biowin6 (MITI Non-Linear Model):   0.8982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7017
 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):  5.13E+003 Pa (38.5 mm Hg)
  Log Koa (Koawin est  ): 3.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-010 
       Octanol/air (Koa) model:  4.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-008 
       Mackay model           :  4.68E-008 
       Octanol/air (Koa) model:  3.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3436 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.39E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.14
      Log Koc:  1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.363 (BCF = 2.305)
       log Kow used: 1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000337 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.759  hours
    Half-Life from Model Lake :        114  hours   (4.75 days)

 Removal In Wastewater Treatment:
    Total removal:              15.10  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               13.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.56            7.01         1000       
   Water     49.1            360          1000       
   Soil      47.2            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 174 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 3, 0, 3, 2, 0, 2, 1, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00

Spectra