tert-butyl acetate

C12H24O4 — CID 159704758

IUPACtert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC(=O)OC(C)(C)C
InChIInChI=1S/2C6H12O2/c2*1-5(7)8-6(2,3)4/h2*1-4H3
InChIKeyMYBLBYAKKANREI-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.70
Rot. Bonds

About tert-butyl acetate

tert-butyl acetate (PubChem CID 159704758) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is tert-butyl acetate.

Molecular Properties

Compound Nametert-butyl acetate
PubChem CID159704758
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nametert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC(=O)OC(C)(C)C
InChIInChI=1S/2C6H12O2/c2*1-5(7)8-6(2,3)4/h2*1-4H3
InChIKeyMYBLBYAKKANREI-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
tert-butyl acetate;cyclopropanamine
CID 174763638
tert-butyl acetate;oxolane
CID 174954006
tert-butyl acetate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157252983
bis(tert-butyl acetate);methanamine;methane;nitromethane
CID 160786443
benzoic acid;tert-butyl acetate
CID 143820890
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,1-diaminoethyl acetate
CID 87732493

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate?
The IUPAC name of tert-butyl acetate (CID 159704758) 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.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate?
The InChIKey is MYBLBYAKKANREI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2/c2*1-5(7)8-6(2,3)4/h2*1-4H3.
What are the key properties of tert-butyl acetate?
tert-butyl acetate has a molecular weight of 232.32 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate is sourced from PubChem (CID 159704758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).