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Chemical ID: 5025805
Chemical ID:
5025805
Name [?]:
3-phenylpropyl butanoate
SMILES [?]:
CCCC(=O)OCCCc1ccccc1
InChi [?]:
InChI=1/C13H18O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,8,3,11,15,9,7,10,4,5,6/E:(4,5)(8,9)/rA:15nCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91646 |
Area: | 430.211 |
Solvation: | -1.8388 |
Coulombic: | -20.4681 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 206.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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