tert-butyl acetate

C6H12O2 — CID 10908

IUPACtert-butyl acetate
SMILESCC(=O)OC(C)(C)C
InChIInChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKeyWMOVHXAZOJBABW-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds

About tert-butyl acetate

tert-butyl acetate (PubChem CID 10908) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is tert-butyl acetate.

Molecular Properties

Compound Nametert-butyl acetate
PubChem CID10908
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nametert-butyl acetate
SMILESCC(=O)OC(C)(C)C
InChIInChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKeyWMOVHXAZOJBABW-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate?
The IUPAC name of tert-butyl acetate (CID 10908) is tert-butyl acetate.
What is the SMILES notation for tert-butyl acetate?
The canonical SMILES for tert-butyl acetate is CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate?
The InChIKey is WMOVHXAZOJBABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3.
What are the key properties of tert-butyl acetate?
tert-butyl acetate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate is sourced from PubChem (CID 10908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).