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Chemical ID: 5021676
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
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Experimental Annotations
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Descriptor Annotations
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