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129877-64-1 | 1-Pentanol, 2,4,4-trimethyl-, 1,1',1''-phosphate
CAS No: 129877-64-1 Catalog No: AG000TQZ MDL No:
Product Description
Catalog Number:
AG000TQZ
Chemical Name:
1-Pentanol, 2,4,4-trimethyl-, 1,1',1''-phosphate
CAS Number:
129877-64-1
Molecular Formula:
C24H57O7P
Molecular Weight:
488.6789
IUPAC Name:
phosphoric acid;2,4,4-trimethylpentan-1-ol
InChI:
InChI=1S/3C8H18O.H3O4P/c3*1-7(6-9)5-8(2,3)4;1-5(2,3)4/h3*7,9H,5-6H2,1-4H3;(H3,1,2,3,4)
InChI Key:
LPXSWFXVGYZNLK-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.OCC(CC(C)(C)C)C.OCC(CC(C)(C)C)C.OCC(CC(C)(C)C)C
Properties
Complexity:
121
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
488.384g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
488.687g/mol
Monoisotopic Mass:
488.384g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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