Chemical ID: 6663246

CC(C)CCOC(=O)c1ccccc1
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

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Experimental Annotations

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Descriptor Annotations

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