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617-52-7 molecular structure
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1,4-dimethyl 2-methylidenebutanedioate

ChemBase ID: 69548
Molecular Formular: C7H10O4
Molecular Mass: 158.1519
Monoisotopic Mass: 158.0579088
SMILES and InChIs

SMILES:
C(=O)(C(=C)CC(=O)OC)OC
Canonical SMILES:
COC(=O)CC(=C)C(=O)OC
InChI:
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InChIKey:
ZWWQRMFIZFPUAA-UHFFFAOYSA-N

Cite this record

CBID:69548 http://www.chembase.cn/molecule-69548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl 2-methylidenebutanedioate
IUPAC Traditional name
1,4-dimethyl 2-methylidenebutanedioate
Synonyms
Dimethyl itaconate
Dimethyl 2-methylidenebutane-1,4-dioate
Dimethyl itaconate
Dimethyl itaconate
Dimethyl methylenesuccinate
Dimethyl 2-methylenesuccinate
Itaconic acid dimethyl ester
衣康酸二甲酯
CAS Number
617-52-7
EC Number
210-519-6
MDL Number
MFCD00008446
Beilstein Number
386674
PubChem SID
24881766
24846923
162035274
24881394
PubChem CID
69240

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5779461  LogD (pH = 7.4) 0.5779461 
Log P 0.5779461  Molar Refractivity 37.4531 cm3
Polarizability 14.996215 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-39°C expand Show data source
37-41 °C(lit.) expand Show data source
37-41°C expand Show data source
Boiling Point
207-208°C expand Show data source
208 °C(lit.) expand Show data source
208°C expand Show data source
Flash Point
100 °C expand Show data source
100°C expand Show data source
100°C(212°F) expand Show data source
212 °F expand Show data source
Density
1.124 expand Show data source
1.124 g/mL at 25 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3O2CCH2C(=CH2)CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206078 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 59970 external link
Caution
readily forms a fused mass on lowering the temperature
Sigma Aldrich - 592498 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 109533 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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