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25584-83-2 molecular structure
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1-hydroxypropan-2-yl prop-2-enoate 2-hydroxypropyl prop-2-enoate

ChemBase ID: 150629
Molecular Formular: C12H20O6
Molecular Mass: 260.2836
Monoisotopic Mass: 260.12598836
SMILES and InChIs

SMILES:
CC(CO)OC(=O)C=C.CC(COC(=O)C=C)O
Canonical SMILES:
OCC(OC(=O)C=C)C.C=CC(=O)OCC(O)C
InChI:
InChI=1S/2C6H10O3/c1-3-6(8)9-4-5(2)7;1-3-6(8)9-5(2)4-7/h2*3,5,7H,1,4H2,2H3
InChIKey:
LCAYFFNMFIVNDD-UHFFFAOYSA-N

Cite this record

CBID:150629 http://www.chembase.cn/molecule-150629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxypropan-2-yl prop-2-enoate 2-hydroxypropyl prop-2-enoate
IUPAC Traditional name
2-hydroxypropyl acrylate hydroxypropyl acrylate
Synonyms
Hydroxypropyl acrylate, mixture of isomers
丙烯酸羟丙酯,异构体混合物
CAS Number
25584-83-2
EC Number
247-118-0
MDL Number
MFCD04113589
PubChem SID
162244790
24863088
PubChem CID
71311479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
370932 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.661748  H Acceptors
H Donor LogD (pH = 5.5) 0.6386477 
LogD (pH = 7.4) 0.6386477  Log P 0.6386477 
Molar Refractivity 32.7716 cm3 Polarizability 12.963648 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
77 °C/5 mmHg(lit.) expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
Density
1.044 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.445(lit.) expand Show data source
Vapor Density
4.5 (vs air) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1760 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25-34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H317-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1760 8/PG 3 expand Show data source
Purity
95% expand Show data source
Contains
200-650 ppm hydroquinone monomethyl ether as inhibitor expand Show data source
Linear Formula
H2C=CHCO2C3H6OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370932 external link
Packaging
1 L in glass bottle
18 L in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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