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Chemical ID: 6663246
Chemical ID:
6663246
Name [?]:
isopentyl benzoate
SMILES [?]:
CC(C)CCOC(=O)c1ccccc1
InChi [?]:
InChI=1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,12,11,13,10,14,4,5,2,9,7,8,6/E:(1,2)(4,5)(6,7)/rA:14nCCCCCOCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72824 |
Area: | 398.369 |
Solvation: | -1.23099 |
Coulombic: | -22.8344 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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