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Chemical ID: 6529788
Chemical ID:
6529788
Name [?]:
butyl 2-ethylhexanoate
SMILES [?]:
CCCCC(CC)C(=O)OCCCC
InChi [?]:
InChI=1/C12H24O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,7,2,13,6,3,12,4,11,5,8,9,10/rA:14cCCCCCCCCOOCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H24O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.57727 |
Area: | 435.536 |
Solvation: | -1.31112 |
Coulombic: | -20.9614 |
Bond Count [?]
All: | 13 |
Single: | 12 |
Double: | 1 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 200.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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