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68406-95-1 molecular structure
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2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate

ChemBase ID: 148571
Molecular Formular: C17H20O7
Molecular Mass: 336.3365
Monoisotopic Mass: 336.12090298
SMILES and InChIs

SMILES:
CC(COC(=O)c1ccccc1C(=O)OCCOC(=O)C(=C)C)O
Canonical SMILES:
CC(COC(=O)c1ccccc1C(=O)OCCOC(=O)C(=C)C)O
InChI:
InChI=1S/C17H20O7/c1-11(2)15(19)22-8-9-23-16(20)13-6-4-5-7-14(13)17(21)24-10-12(3)18/h4-7,12,18H,1,8-10H2,2-3H3
InChIKey:
GLQNPYLKSCFVPO-UHFFFAOYSA-N

Cite this record

CBID:148571 http://www.chembase.cn/molecule-148571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate
IUPAC Traditional name
2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate
Synonyms
2-Hydroxypropyl 2-(methacryloyloxy)ethyl phthalate
2-羟丙基-2-(甲丙烯酰基氧基)乙基酞酸酯
CAS Number
68406-95-1
MDL Number
MFCD00799553
PubChem SID
162242746
24870057
PubChem CID
4519631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
463388 external link Add to cart Please log in.
Data Source Data ID
PubChem 4519631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.828332  H Acceptors
H Donor LogD (pH = 5.5) 2.842873 
LogD (pH = 7.4) 2.8428729  Log P 2.842873 
Molar Refractivity 85.2683 cm3 Polarizability 33.288765 Å3
Polar Surface Area 99.13 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.063 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.513(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38-41-43 expand Show data source
Safety Statements
26-36-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H318 expand Show data source
GHS Precautionary statements
P280-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
Storage Temperature
2-8°C expand Show data source
Impurities
50% 2-methyl-1-hydroxyethyl 2-(methacryloyloxy)ethyl phthalate expand Show data source
Contains
900 ppm monomethyl ether hydroquinone as inhibitor expand Show data source
Linear Formula
2-[H2C=C(CH3)CO2CH2CH2O2C]C6H4CO2CH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 463388 external link
Packaging
100 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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