butan-2-yl acetate

C6H12O2 — CID 7758

IUPACbutan-2-yl acetate
SMILESCCC(C)OC(C)=O
InChIInChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChIKeyDCKVNWZUADLDEH-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds2

About butan-2-yl acetate

butan-2-yl acetate (PubChem CID 7758) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is butan-2-yl acetate.

Molecular Properties

Compound Namebutan-2-yl acetate
PubChem CID7758
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namebutan-2-yl acetate
SMILESCCC(C)OC(C)=O
InChIInChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChIKeyDCKVNWZUADLDEH-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 butan-2-yl acetate?
The IUPAC name of butan-2-yl acetate (CID 7758) is butan-2-yl acetate.
What is the SMILES notation for butan-2-yl acetate?
The canonical SMILES for butan-2-yl acetate is CCC(C)OC(C)=O.
What is the InChIKey of butan-2-yl acetate?
The InChIKey is DCKVNWZUADLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3.
What are the key properties of butan-2-yl acetate?
butan-2-yl acetate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl acetate is sourced from PubChem (CID 7758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).