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6622-76-0 molecular structure
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methyl 2-methylbut-2-enoate

ChemBase ID: 285986
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C(=O)(/C(=C/C)/C)OC
Canonical SMILES:
COC(=O)/C(=C/C)/C
InChI:
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3
InChIKey:
YYJWBYNQJLBIGS-UHFFFAOYSA-N

Cite this record

CBID:285986 http://www.chembase.cn/molecule-285986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methylbut-2-enoate
methyl (2E)-2-methylbut-2-enoate
IUPAC Traditional name
trimethyl acrylic acid
methyl (2E)-2-methylbut-2-enoate
Synonyms
methyl 2-methylbut-2-enoate
Methyl trans-2,3-dimethylacrylate
Methyl (E)-2-methyl-2-butenoic acid
Methyl tiglate
惕各酸甲酯
CAS Number
6622-76-0
EC Number
229-575-8
MDL Number
MFCD00016654
Beilstein Number
1720455
Merck Index
149433
PubChem SID
180671517
PubChem CID
5323652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5323652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6943601  LogD (pH = 7.4) 1.6943601 
Log P 1.6943601  Molar Refractivity 32.0911 cm3
Polarizability 12.307829 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
138-139°C expand Show data source
Flash Point
39°C(102°F) expand Show data source
Density
0.950 expand Show data source
Refractive Index
1.4370 expand Show data source
Hydrophobicity(logP)
1.635 expand Show data source
RTECS
EM9254600 expand Show data source
UN Number
UN3272 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
43-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • -Lithiation and alkylation with allylic rearrangement with 1-iodo-3-trimethylsilylpropane has been used in a versatile cyclopentanone synthesis: J. Org. Chem., 49, 1140 (1984); Org. Synth. Coll., 8, 486 (1993):
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PATENTS

PATENTS

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INTERNET

INTERNET

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