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13331-21-0 | 1,3-Benzenediol, 2-pentyl-
CAS No: 13331-21-0 Catalog No: AG0014LW MDL No:
Product Description
Catalog Number:
AG0014LW
Chemical Name:
1,3-Benzenediol, 2-pentyl-
CAS Number:
13331-21-0
Molecular Formula:
C11H16O2
Molecular Weight:
180.2435
IUPAC Name:
2-pentylbenzene-1,3-diol
InChI:
InChI=1S/C11H16O2/c1-2-3-4-6-9-10(12)7-5-8-11(9)13/h5,7-8,12-13H,2-4,6H2,1H3
InChI Key:
NNMJZXNLJQLBPC-UHFFFAOYSA-N
SMILES:
CCCCCc1c(O)cccc1O
Properties
Complexity:
126
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.247g/mol
Monoisotopic Mass:
180.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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