Chemical ID: 4736652

CCCCc1ccc(cc1)C(=O)OC
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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