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159806-32-3 | Propanediol, 2-methyl-
CAS No: 159806-32-3 Catalog No: AG001REO MDL No:
Product Description
Catalog Number:
AG001REO
Chemical Name:
Propanediol, 2-methyl-
CAS Number:
159806-32-3
Molecular Formula:
C4H10O2
Molecular Weight:
90.1210
IUPAC Name:
2-methylpropane-1,1-diol
InChI:
InChI=1S/C4H10O2/c1-3(2)4(5)6/h3-6H,1-2H3
InChI Key:
QOFLTGDAZLWRMJ-UHFFFAOYSA-N
SMILES:
CC(C(O)O)C
Properties
Complexity:
32.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
90.068g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
90.122g/mol
Monoisotopic Mass:
90.068g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Human skin permeation and partition: general linear free-energy relationship analyses. | Journal of pharmaceutical sciences 20040601 |
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