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4525-28-4 molecular structure
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methyl (2E)-3-methoxybut-2-enoate

ChemBase ID: 65058
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
C(=C(\OC)/C)/C(=O)OC
Canonical SMILES:
CO/C(=C/C(=O)OC)/C
InChI:
InChI=1S/C6H10O3/c1-5(8-2)4-6(7)9-3/h4H,1-3H3/b5-4+
InChIKey:
RJSHZZLJYZOHRU-SNAWJCMRSA-N

Cite this record

CBID:65058 http://www.chembase.cn/molecule-65058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-methoxybut-2-enoate
IUPAC Traditional name
methyl (2E)-3-methoxybut-2-enoate
Synonyms
(E)-3-Methoxy-2-butenoic acid methyl ester
CAS Number
4525-28-4
MDL Number
MFCD09838566
PubChem SID
162030797
PubChem CID
5357209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070389 external link Add to cart Please log in.
Data Source Data ID
PubChem 5357209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.506929  LogD (pH = 7.4) 0.506929 
Log P 0.506929  Molar Refractivity 34.6085 cm3
Polarizability 13.032595 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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