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58653-97-7 molecular structure
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methyl 2-methyloxirane-2-carboxylate

ChemBase ID: 149814
Molecular Formular: C5H8O3
Molecular Mass: 116.11522
Monoisotopic Mass: 116.04734412
SMILES and InChIs

SMILES:
CC1(CO1)C(=O)OC
Canonical SMILES:
COC(=O)C1(C)CO1
InChI:
InChI=1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
InChIKey:
OSYXXQUUGMLSGE-UHFFFAOYSA-N

Cite this record

CBID:149814 http://www.chembase.cn/molecule-149814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methyloxirane-2-carboxylate
IUPAC Traditional name
methyl 2-methyloxirane-2-carboxylate
Synonyms
Methyl 2-methylglycidate
2-甲基缩水甘油酸甲酯
CAS Number
58653-97-7
MDL Number
MFCD00198125
PubChem SID
24866542
162243976
PubChem CID
3525005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
423955 external link Add to cart Please log in.
Data Source Data ID
PubChem 3525005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.22162403  LogD (pH = 7.4) 0.22162403 
Log P 0.22162403  Molar Refractivity 26.3558 cm3
Polarizability 10.756112 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
62-65 °C/32 mmHg(lit.) expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
1.097 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.418(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C5H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423955 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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