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4767-03-7 molecular structure
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3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

ChemBase ID: 92720
Molecular Formular: C5H10O4
Molecular Mass: 134.1305
Monoisotopic Mass: 134.0579088
SMILES and InChIs

SMILES:
O=C(O)C(CO)(CO)C
Canonical SMILES:
OCC(C(=O)O)(CO)C
InChI:
InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
InChIKey:
PTBDIHRZYDMNKB-UHFFFAOYSA-N

Cite this record

CBID:92720 http://www.chembase.cn/molecule-92720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
IUPAC Traditional name
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
Synonyms
DIMETHYLOL PROPIONIC ACID
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
Bis-MPA
DMPA®
2,2-Bis(hydroxymethyl)propionic acid
Dimethylolpropionic acid
2,2-Bis(hydroxymethyl)propionic acid
2,2-双(羟基甲基)丙酸
二羟甲基丙酸
2,2-双(羟甲基)丙酸
CAS Number
4767-03-7
EC Number
225-306-3
MDL Number
MFCD00004199
Beilstein Number
1756385
Merck Index
143253
PubChem SID
24846739
24848941
162079418
PubChem CID
78501

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1337557  H Acceptors
H Donor LogD (pH = 5.5) -2.36692 
LogD (pH = 7.4) -4.0627685  Log P -0.9853516 
Molar Refractivity 29.8955 cm3 Polarizability 11.85845 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-191°C expand Show data source
189 - 191°C expand Show data source
189-191 °C(lit.) expand Show data source
189-191°C expand Show data source
189-193 °C expand Show data source
Vapor Density
<1 (vs air) expand Show data source
Hydrophobicity(logP)
-0.646 expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(HOCH2)2C(CH3)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222927 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 106615 external link
Analysis Note
Simple derivatives of this acid have been used to construct dendritic architectures via the "click" azide-acetylene cycloaddition.1
Packaging
100, 500 g in poly bottle
3, 12 kg in poly drum
Legal Information
DMPA is a registered trademark of GEO Specialty Chemicals, Inc.
Sigma Aldrich - 14925 external link
Legal Information
DMPA is a registered trademark of GEO Specialty Chemicals, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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