Chemical ID: 5021676

CCCC(=O)Oc1ccccc1C
Chemical ID:
5021676
Name [?]:
o-tolyl butanoate
SMILES [?]:
CCCC(=O)Oc1ccccc1C
InChi [?]:
InChI=1/C11H14O2/c1-3-6-11(12)13-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,10,9,3,11,8,12,7,4,5,6/rA:13nCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H14O2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:7.81726
Area:362.471
Solvation:-1.24451
Coulombic:-19.9534
Bond Count [?]
All:13
Single:9
Double:4
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:178.228
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.86
LogP (Chemaxon):3.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue