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Showing NP-Card for Methyl acrylate (NP0337850)

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Record Information
Version2.0
Created at2024-09-11 12:43:59 UTC
Updated at2024-09-11 12:43:59 UTC
NP-MRD IDNP0337850
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl acrylate
DescriptionMethyl acrylate, also known as methyl propenate or CH2=chcooch3, belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). Methyl acrylate was first documented in 2011 (PMID: 21334634). Methyl acrylate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 21972137) (PMID: 21866782) (PMID: 23183346) (PMID: 22537190) (PMID: 22859278) (PMID: 21377726).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337850 (Methyl acrylate)


  Mrv0541 05061307282D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0337850 (Methyl acrylate)

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3D SDF for NP0337850 (Methyl acrylate)

  Mrv0541 05061307282D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3

> <INCHI_KEY>
BAPJBEWLBFYGME-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.486116401367148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl prop-2-enoate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.9121746819999998

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.772689739291979

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.0605

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337850 (Methyl acrylate)
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PDB for NP0337850 (Methyl acrylate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0337850 (Methyl acrylate)
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SMILES for NP0337850 (Methyl acrylate)
COC(=O)C=C
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INCHI for NP0337850 (Methyl acrylate)
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
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Synonyms
ValueSource
Methyl acrylic acidGenerator
2-Propenoic acid, methyl esterHMDB
Acrylate de methyleHMDB
Acrylic acid methyl esterHMDB
Acrylic acid, methyl esterHMDB
CH2=chcooch3HMDB
Curithane 103HMDB
MethacrylateHMDB
MethoxycarbonylethyleneHMDB
Methyl 2-propenoateHMDB
Methyl acrylate, inhibitedHMDB
Methyl acrylate, monomerHMDB
Methyl ester acrylic acidHMDB
Methyl ester OF 2-propenoic acidHMDB
Methyl prop-2-enoateHMDB
Methyl propenateHMDB
Methyl propenoateHMDB
Methyl-acrylatHMDB
MethylacrylaatHMDB
MethylacrylateHMDB
Methylester kyseliny akryloveHMDB
MetilacrilatoHMDB
Chemical FormulaC4H6O2
Average Mass86.0892 Da
Monoisotopic Mass86.03678 Da
IUPAC Namemethyl prop-2-enoate
Traditional Namemethyl acrylate
CAS Registry NumberNot Available
SMILES
COC(=O)C=C
InChI Identifier
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
InChI KeyBAPJBEWLBFYGME-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAcrylic acids and derivatives  
Direct ParentAcrylic acid esters  
Alternative Parents
Substituents
  • Acrylic acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.67ALOGPS
logP0.91ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.06 m³·mol⁻¹ChemAxon
Polarizability8.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033977  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012209  
KNApSAcK IDNot Available
Chemspider ID7022  
KEGG Compound IDC19443  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl acrylate  
METLIN IDNot Available
PubChem Compound7294  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Falletta E, Ridi F, Fratini E, Vannucci C, Canton P, Bianchi S, Castelvetro V, Baglioni P: A tri-block copolymer templated synthesis of gold nanostructures. J Colloid Interface Sci. 2011 May 1;357(1):88-94. doi:  10.1016/j.jcis.2010.12.074. Epub 2011 Jan 27. [PubMed:21334634  ] 
  2. Dai X, He Y, Wei Y, Gong B: Preparation of hydrophilic polymer-grafted polystyrene beads for hydrophilic interaction chromatography via surface-initiated atom transfer radical polymerization. J Sep Sci. 2011 Nov;34(22):3115-22. doi: 10.1002/jssc.201100443. Epub 2011 Oct 4. [PubMed:21972137  ] 
  3. Haron MJ, Tiansin M, Ibrahim NA, Kassim A, Wan Yunus WM, Talebi SM: Sorption of Pb(ll) by poly(hydroxamic acid) grafted oil palm empty fruit bunch. Water Sci Technol. 2011;63(8):1788-93. doi: 10.2166/wst.2011.197. [PubMed:21866782  ] 
  4. Graillot A, Bouyer D, Monge S, Robin JJ, Faur C: Removal of nickel ions from aqueous solution by low energy-consuming sorption process involving thermosensitive copolymers with phosphonic acid groups. J Hazard Mater. 2013 Jan 15;244-245:507-15. doi: 10.1016/j.jhazmat.2012.10.031.  Epub 2012 Nov 6. [PubMed:23183346  ] 
  5. Yao Y, Zhao L, Yang J, Yang J: Glucose-responsive vehicles containing phenylborate ester for controlled insulin release at neutral pH. Biomacromolecules. 2012 Jun 11;13(6):1837-44. doi: 10.1021/bm3003286. Epub 2012  May 11. [PubMed:22537190  ] 
  6. Zhao H, Zheng C, Feng G, Zhao Y, Liang H, Wu H, Zhou G, Liang B, Wang Y, Xia X: Temperature-sensitive poly(N-isopropylacrylamide-co-butyl methylacrylate) nanogel as an embolic agent: distribution, durability of vascular occlusion, and inflammatory reactions in the renal artery of rabbits. AJNR Am J Neuroradiol. 2013 Jan;34(1):169-76. doi: 10.3174/ajnr.A3177. Epub 2012  Aug 2. [PubMed:22859278  ] 
  7. Mukhatyar VJ, Salmeron-Sanchez M, Rudra S, Mukhopadaya S, Barker TH, Garcia AJ, Bellamkonda RV: Role of fibronectin in topographical guidance of neurite extension on electrospun fibers. Biomaterials. 2011 Jun;32(16):3958-68. doi: 10.1016/j.biomaterials.2011.02.015.  Epub 2011 Mar 5. [PubMed:21377726  ] 
  8. Zhao L, Xiang R, Ma R, Wang X, An Y, Shi L: Chiral conversion and memory of TPPS J-aggregates in complex micelles: PEG-b-PDMAEMA/TPPS. Langmuir. 2011 Sep 20;27(18):11554-9. doi: 10.1021/la201434r. Epub 2011 Aug 16. [PubMed:21846100  ] 
  9. Cook C, Liron F, Guinchard X, Roulland E: Study of the total synthesis of (-)-exiguolide. J Org Chem. 2012 Aug 17;77(16):6728-42. doi: 10.1021/jo301066p. Epub 2012 Aug 9. [PubMed:22849583  ] 
  10. Farrell RA, Kehagias N, Shaw MT, Reboud V, Zelsmann M, Holmes JD, Sotomayor Torres CM, Morris MA: Surface-directed dewetting of a block copolymer for fabricating highly uniform nanostructured microdroplets and concentric nanorings. ACS Nano. 2011 Feb 22;5(2):1073-85. doi: 10.1021/nn102720m. Epub 2011 Jan 12. [PubMed:21226483  ]