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126-86-3 | 5-Decyne-4,7-diol, 2,4,7,9-tetramethyl-
CAS No: 126-86-3 Catalog No: AG000QOL MDL No:MFCD00008942
Product Description
Catalog Number:
AG000QOL
Chemical Name:
5-Decyne-4,7-diol, 2,4,7,9-tetramethyl-
CAS Number:
126-86-3
Molecular Formula:
C14H26O2
Molecular Weight:
226.3550
MDL Number:
MFCD00008942
IUPAC Name:
2,4,7,9-tetramethyldec-5-yne-4,7-diol
InChI:
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3
InChI Key:
LXOFYPKXCSULTL-UHFFFAOYSA-N
SMILES:
CC(CC(C#CC(CC(C)C)(O)C)(O)C)C
EC Number:
204-809-1
NSC Number:
5630
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.193g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.36g/mol
Monoisotopic Mass:
226.193g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Ambient ionization-accurate mass spectrometry (AMI-AMS) for the identification of nonvisible set-off in food-contact materials. | Journal of agricultural and food chemistry 20120227 |
| Occurrence and fate of TMDD in wastewater treatment plants in Germany. | Water research 20111015 |
| Occurrence and temporal variations of TMDD in the river Rhine, Germany. | Environmental science and pollution research international 20100201 |
| The anthropogenic contribution to the organic load of the Lippe River (Germany). Part I: Qualitative characterisation of low-molecular weight organic compounds. | Chemosphere 20041201 |
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