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Chemical ID: 4973558
Chemical ID:
4973558
Name [?]:
3-methyl-3-phenyl-butanal
SMILES [?]:
CC(C)(CC=O)c1ccccc1
InChi [?]:
InChI=1/C11H14O/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,9,11,8,12,4,5,7,2,6/E:(1,2)(4,5)(6,7)/rA:12nCCCCCOCCCCCC/rB:s1;s2;s2;s4;d5;s2;s7;d8;s9;d10;d7s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.30128 |
Area: | 335.982 |
Solvation: | -2.09828 |
Coulombic: | -8.51876 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 162.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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