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112-27-6 molecular structure
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2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol

ChemBase ID: 2071
Molecular Formular: C6H14O4
Molecular Mass: 150.17296
Monoisotopic Mass: 150.08920893
SMILES and InChIs

SMILES:
OCCOCCOCCO
Canonical SMILES:
OCCOCCOCCO
InChI:
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChIKey:
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

Cite this record

CBID:2071 http://www.chembase.cn/molecule-2071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol
IUPAC Traditional name
triethylene glycol
Synonyms
Triethylene glycol
Trigol
2,2'-(Ethane-1,2-diylbis(oxy))diethanol
2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol
Triglycol
Triethylene glycol
三甘醇
三乙二醇
CAS Number
112-27-6
EC Number
203-953-2
MDL Number
MFCD00002880
Beilstein Number
969357
Merck Index
149670
PubChem SID
160965525
24890095
24889363
24900333
46508642
24889362
PubChem CID
8172
Wikipedia Title
Triethylene_glycol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.820126  H Acceptors
H Donor LogD (pH = 5.5) -1.3026301 
LogD (pH = 7.4) -1.3026301  Log P -1.3026301 
Molar Refractivity 36.6406 cm3 Polarizability 14.49842 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.12  LOG S 0.35 
Solubility (Water) 3.36e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL at 20 °C, clear, colorless expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-7 °C(lit.) expand Show data source
-7°C expand Show data source
-7°C expand Show data source
Boiling Point
125-127 °C/0.1 mmHg(lit.) expand Show data source
284-288°C expand Show data source
285°C expand Show data source
Flash Point
165°C(329°F) expand Show data source
166 °C expand Show data source
330.8 °F expand Show data source
Auto Ignition Point
699 °F expand Show data source
Density
1.1 g/mL expand Show data source
1.124 g/mL at 20 °C(lit.) expand Show data source
1.125 expand Show data source
Refractive Index
1.4555 expand Show data source
n20/D 1.455(lit.) expand Show data source
n20/D 1.456 expand Show data source
Vapor Pressure
<0.01 mmHg ( 20 °C) expand Show data source
Vapor Density
5.2 (vs air) expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.06 expand Show data source
λ: 280 nm Amax: 0.03 expand Show data source
pH
5.5-7.0 (25 °C, 50 mg/mL in H2O) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
YE4550000 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
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
37 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
R 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
Explode Limits
9.2 % expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥96.0% expand Show data source
≥97.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
Impurities
≤0.01% peroxides (as H2O2) expand Show data source
≤0.08% water expand Show data source
≤0.1% water expand Show data source
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤200 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤200 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
λ
50 mg/mL in H2O expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
HO(CH2CH2O)2CH2CH2OH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank - DB02327 external link
Drug information: experimental
Sigma Aldrich - T59455 external link
Packaging
1, 3 kg in poly bottle
20 kg in steel drum
25 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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