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1606-85-5 molecular structure
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2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethan-1-ol

ChemBase ID: 138923
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
C(COCC#CCOCCO)O
Canonical SMILES:
OCCOCC#CCOCCO
InChI:
InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
InChIKey:
IXAWTPMDMPUGLV-UHFFFAOYSA-N

Cite this record

CBID:138923 http://www.chembase.cn/molecule-138923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethan-1-ol
IUPAC Traditional name
2-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]oxy}ethanol
Synonyms
1,4-Bis(2-hydroxyethoxy)-2-butyne
2,2'-(But-2-yne-1,4-diylbis(oxy))diethanol
1,4-双(2-羟基乙氧基)-2-丁炔
CAS Number
1606-85-5
EC Number
216-526-0
MDL Number
MFCD00002883
PubChem SID
162233174
24891776
PubChem CID
62411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.817845  H Acceptors
H Donor LogD (pH = 5.5) -0.8287861 
LogD (pH = 7.4) -0.82878613  Log P -0.8287861 
Molar Refractivity 45.204 cm3 Polarizability 17.065561 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
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
1.144 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.485(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
36/37/38 expand Show data source
Safety Statements
26-37/39 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
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
85% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
HOCH2CH2OCH2C≡CCH2OCH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B44708 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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