Home > Compound List > Compound details
13412-12-9 molecular structure
click picture or here to close

methyl 3-(methylamino)but-2-enoate

ChemBase ID: 86460
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
O=C(/C=C(/NC)\C)OC
Canonical SMILES:
CN/C(=C/C(=O)OC)/C
InChI:
InChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3
InChIKey:
QAKYFFYZPIPLDN-UHFFFAOYSA-N

Cite this record

CBID:86460 http://www.chembase.cn/molecule-86460.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(methylamino)but-2-enoate
methyl (2E)-3-(methylamino)but-2-enoate
IUPAC Traditional name
methyl 3-(methylamino)but-2-enoate
methyl (2E)-3-(methylamino)but-2-enoate
Synonyms
Methyl 3-(methylamino)but-2-enoate
Methyl 3-(methylamino)crotonate
methyl 3-(methylamino)but-2-enoate
ETHYL 3-METHYLAMINOCROTONATE
CAS Number
13412-12-9
MDL Number
MFCD00027383
PubChem SID
162073576
PubChem CID
5846045

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.18950108  LogD (pH = 7.4) 0.18950108 
Log P 0.18950108  Molar Refractivity 36.2894 cm3
Polarizability 13.457127 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-68°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific
MP Biomedicals - 05205860 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR29585 external link
Mixture of cis/trans isomers

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle