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115-77-5 molecular structure
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2,2-bis(hydroxymethyl)propane-1,3-diol

ChemBase ID: 103443
Molecular Formular: C5H12O4
Molecular Mass: 136.14638
Monoisotopic Mass: 136.07355886
SMILES and InChIs

SMILES:
OCC(CO)(CO)CO
Canonical SMILES:
OCC(CO)(CO)CO
InChI:
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKey:
WXZMFSXDPGVJKK-UHFFFAOYSA-N

Cite this record

CBID:103443 http://www.chembase.cn/molecule-103443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-bis(hydroxymethyl)propane-1,3-diol
IUPAC Traditional name
pentek
Synonyms
2,2-Bis(hydroxymethyl)-1,3-propanediol
Pentaerythritol
2,2-bis[Hydroxymethyl]-1,3-propanediol
PENTAERYTHRITOL
2,2-Bis(hydroxyMethyl)propane-1,3-diol
2,2-二羟甲基-1,3-丙二醇
季戊四醇
CAS Number
115-77-5
EC Number
204-104-9
MDL Number
MFCD00004692
Beilstein Number
1679274
Merck Index
147111
PubChem SID
24887025
24898496
24854158
162091310
PubChem CID
8285

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.29756  H Acceptors
H Donor LogD (pH = 5.5) -2.7385864 
LogD (pH = 7.4) -2.7385867  Log P -2.7385864 
Molar Refractivity 31.7277 cm3 Polarizability 12.55117 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Melting Point
253-258 °C expand Show data source
253-258 °C(lit.) expand Show data source
260-264°C expand Show data source
261 - 263 °C expand Show data source
Boiling Point
276 °C at 40 hPa expand Show data source
276 °C/30 mmHg(lit.) expand Show data source
276°C/30mm expand Show data source
Flash Point
>150 °C expand Show data source
>302 °F expand Show data source
158 °F expand Show data source
240°C(464°F) expand Show data source
70 °C expand Show data source
Density
1.396 expand Show data source
1.396 g/cm3 at 20 °C expand Show data source
Vapor Pressure
< .00001 hPa at 20 °C expand Show data source
<1 mmHg ( 20 °C) expand Show data source
Vapor Density
4.70 (air = 1) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
RV0540000 expand Show data source
RZ2490000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2213 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
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
11-20/22-37/38-40-41-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H302 + H332-H315-H317-H318-H335-H351 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 2213 4.1/PG 3 expand Show data source
Purity
~99% expand Show data source
≥97.0% (HPLC) expand Show data source
≥99% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
CP expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C(CH2OH)4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151810 external link
Crystalline
Purity: ~99%
Sigma Aldrich - 236241 external link
Packaging
50 g in poly bottle
Sigma Aldrich - P4755 external link
Packaging
1 kg in poly bottle
500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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