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12789-46-7 | Phosphoric acid, pentyl ester
CAS No: 12789-46-7 Catalog No: AG000XIP MDL No:MFCD00058854
Product Description
Catalog Number:
AG000XIP
Chemical Name:
Phosphoric acid, pentyl ester
CAS Number:
12789-46-7
Molecular Formula:
C5H11O4P--
Molecular Weight:
166.1122
MDL Number:
MFCD00058854
IUPAC Name:
pentyl dihydrogen phosphate
InChI:
InChI=1S/C5H13O4P/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)
InChI Key:
NVTPMUHPCAUGCB-UHFFFAOYSA-N
SMILES:
CCCCCOP(=O)([O-])[O-]
NSC Number:
41913
UN Number:
2819
Properties
Complexity:
119
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.055g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
168.129g/mol
Monoisotopic Mass:
168.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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