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13047-58-0

13047-58-0 | 1-Butanamine, N-butyl-, benzoate (1:1)

CAS No: 13047-58-0 Catalog No: AG000UH9 MDL No:MFCD00054307

Product Description

Catalog Number:
AG000UH9
Chemical Name:
1-Butanamine, N-butyl-, benzoate (1:1)
CAS Number:
13047-58-0
Molecular Formula:
C15H25NO2
Molecular Weight:
251.3645
MDL Number:
MFCD00054307
IUPAC Name:
benzoic acid;N-butylbutan-1-amine
InChI:
InChI=1S/C8H19N.C7H6O2/c1-3-5-7-9-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h9H,3-8H2,1-2H3;1-5H,(H,8,9)
InChI Key:
SLOGLADXVJGNQE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.CCCCNCCCC

Properties

Complexity:
141  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.189g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
251.37g/mol
Monoisotopic Mass:
251.189g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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