ethyl butanoate

C6H12O2 — CID 7762

IUPACethyl butanoate
SMILESCCCC(=O)OCC
InChIInChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChIKeyOBNCKNCVKJNDBV-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds3

About ethyl butanoate

ethyl butanoate (PubChem CID 7762) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is ethyl butanoate.

Molecular Properties

Compound Nameethyl butanoate
PubChem CID7762
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameethyl butanoate
SMILESCCCC(=O)OCC
InChIInChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChIKeyOBNCKNCVKJNDBV-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;formic acid
CID 160963123
ethyl butanoate;N-ethylethanamine;hydrochloride
CID 175038746
butan-1-ol;ethyl butanoate;methane
CID 159268978
CID 88807470
CID 88807470
diethyl hexanedioate
CID 160747628
ethyl butanoate;ethyl decanoate;ethyl dodecanoate;ethyl heptanoate;ethyl hexadecanoate;ethyl hexanoate;ethyl nonanoate;ethyl octanoate;ethyl pentadecanoate;ethyl propanoate;ethyl tetradecanoate;ethyl tridecanoate;ethyl undecanoate
CID 162105702
2-butanoyloxyethyl butanoate;methane
CID 161018761
ethyl 3-hydroxypropanoate
CID 160663371

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate?
The IUPAC name of ethyl butanoate (CID 7762) is ethyl butanoate.
What is the SMILES notation for ethyl butanoate?
The canonical SMILES for ethyl butanoate is CCCC(=O)OCC.
What is the InChIKey of ethyl butanoate?
The InChIKey is OBNCKNCVKJNDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl butanoate?
ethyl butanoate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate is sourced from PubChem (CID 7762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).