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26311-45-5 | Benzoic acid, 4-pentyl-
CAS No: 26311-45-5 Catalog No: AG002SNP MDL No:MFCD00002572
Product Description
Catalog Number:
AG002SNP
Chemical Name:
Benzoic acid, 4-pentyl-
CAS Number:
26311-45-5
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD00002572
IUPAC Name:
4-pentylbenzoic acid
InChI:
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChI Key:
CWYNKKGQJYAHQG-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(cc1)C(=O)O
EC Number:
247-607-9
UNII:
ET3KL92DDG
NSC Number:
169024
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| 5-(4-Pentyl-phen-yl)-1,3,4-thia-diazol-2-amine. | Acta crystallographica. Section E, Structure reports online 20090701 |
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