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Chemical ID: 4736652
Chemical ID:
4736652
Name [?]:
methyl 4-butylbenzoate
SMILES [?]:
CCCCc1ccc(cc1)C(=O)OC
InChi [?]:
InChI=1/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,3,4,6,10,7,9,5,8,11,12,13/E:(6,7)(8,9)/rA:14nCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54672 |
Area: | 397.095 |
Solvation: | -1.38066 |
Coulombic: | -22.2089 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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