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5788-17-0 molecular structure
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methyl (2E)-3-methoxyprop-2-enoate

ChemBase ID: 119857
Molecular Formular: C5H8O3
Molecular Mass: 116.11522
Monoisotopic Mass: 116.04734412
SMILES and InChIs

SMILES:
C(=C\OC)/C(=O)OC
Canonical SMILES:
CO/C=C/C(=O)OC
InChI:
InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+
InChIKey:
AUTCCPQKLPMHDN-ONEGZZNKSA-N

Cite this record

CBID:119857 http://www.chembase.cn/molecule-119857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-methoxyprop-2-enoate
IUPAC Traditional name
methyl (2E)-3-methoxyprop-2-enoate
Synonyms
(E)-methyl 3-methoxyacrylate
Methyl trans-3-methoxyacrylate
Methyl 3-methoxyacrylate
反-3-甲氧基丙烯酸甲酯
CAS Number
5788-17-0
34846-90-7
EC Number
412-900-4
MDL Number
MFCD00128206
PubChem SID
24862306
162107946
PubChem CID
5323651

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4345896  LogD (pH = 7.4) 0.4345896 
Log P 0.4345896  Molar Refractivity 28.7894 cm3
Polarizability 11.207252 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
56 °C/18 mmHg(lit.) expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
Density
1.08 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.451(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
24-37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
CH3OCH=CHCO2CH3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362379 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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