Compound 76
  CheckMol                        TMF02:r0:m0
MF=C11H14O2 MW=178.23
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -2.2361   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -2.2361   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -3.7269   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5674   -1.4789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9517   -2.2243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -4.4723   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8570   -2.2125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2650   -1.4671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -3.7151   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5782   -2.2125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  8 11  1  0  0  0  0
  9 12 02  0  1  0  0
 11 13  1  0  0  0  0
 10 12 01  0  1  0  0
M  END

2D Structure

Butyl Benzoate

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Chemical Name - Butyl Benzoate
Mol Weight - 178.23
Smiles - CCCCOC(c1ccccc1)=O

Property Name	Property Value
Mol Name	Butyl Benzoate
Molweight	178.23
Monoisotopic Mass	178.09938
Clogp	2.8877
Clogs	-2.597
H Acceptors	2
Total Surface Area	154.55
Relative Psa	0.14908
Polar Surface Area	26.3
Druglikeness	-6.4287
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.76923
Molecular Flexibility	0.49529
Molecular Complexity	0.52258
Fragments	1
Non H Atoms	13
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	5
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Symmetric Atoms	2
Smiles	CCCCOC(c1ccccc1)=O
InChIKey	InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI	XSIFPSYPOVKYCO-UHFFFAOYSA-N

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