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9014-85-1 molecular structure
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2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethane-1,2-diol

ChemBase ID: 136993
Molecular Formular: C16H32O4
Molecular Mass: 288.42288
Monoisotopic Mass: 288.2300595
SMILES and InChIs

SMILES:
CC(C)CC(C)(C#CC(C)(CC(C)C)O)O.C(CO)O
Canonical SMILES:
CC(CC(C#CC(CC(C)C)(O)C)(O)C)C.OCCO
InChI:
InChI=1S/C14H26O2.C2H6O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;3-1-2-4/h11-12,15-16H,9-10H2,1-6H3;3-4H,1-2H2
InChIKey:
SUHUKEQAOUOUJO-UHFFFAOYSA-N

Cite this record

CBID:136993 http://www.chembase.cn/molecule-136993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethane-1,2-diol
IUPAC Traditional name
2,4,7,9-tetramethyldec-5-yne-4,7-diol; ethylene glycol
Synonyms
2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate
2,4,7,9-四甲基-5-癸炔-4,7-二醇乙氧基化物
CAS Number
9014-85-1
MDL Number
MFCD00678776
PubChem SID
162231259
24869824
PubChem CID
16213030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 26.65792 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.152416  H Acceptors
H Donor LogD (pH = 5.5) 3.1676886 
LogD (pH = 7.4) 3.167688  Log P 3.1676886 
Molar Refractivity 68.5782 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
carbon tetrachloride, xylene and ethylene glycol: soluble expand Show data source
Boiling Point
>121 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.982 g/mL at 25 °C expand Show data source
1.04 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.465 expand Show data source
n20/D 1.468 expand Show data source
Transition Temperature
cloud point 63 °C expand Show data source
pour point 7 °C expand Show data source
Hydrophilic Lipophilic Balance
13 expand Show data source
8 expand Show data source
Organoleptic
44.6 dynes/cm, 0.01 wt. % in H2O expand Show data source
47 dynes/cm, 0.01 wt. % in H2O 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
German water hazard class
2 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
pH Range
6 - 8 expand Show data source
Mol. Weight
average Mn ~380 expand Show data source
average Mn ~670 expand Show data source
average Mw ~395 expand Show data source
average Mw ~700 expand Show data source
Linear Formula
(CH3)2CHCH2C(CH3)[(-OCH2CH2-)mOH]C≡CC(CH3)[(-OCH2CH2-)nOH]CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461180 external link
Application
Surfactant. Reduces surface tension; wetting agent, defoamer, and emulsifier for emulsion polymerization.
Sigma Aldrich - 461199 external link
Packaging
100 mL in poly bottle
Application
Surfactant. Reduces surface tension; wetting agent, defoamer, and emulsifier for emulsion polymerization.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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