propyl acetate

C5H10O2 — CID 7997

IUPACpropyl acetate
SMILESCCCOC(C)=O
InChIInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.96
Rot. Bonds2

About propyl acetate

propyl acetate (PubChem CID 7997) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is propyl acetate.

Molecular Properties

Compound Namepropyl acetate
PubChem CID7997
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Namepropyl acetate
SMILESCCCOC(C)=O
InChIInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl Acetate
CID 8857
Butyl Acetate
CID 31272
Butyl propionate
CID 11529
Amyl Acetate
CID 12348
Ethyl Propionate
CID 7749
Glycol monoethyl ether acetate
CID 8095
Ethyl butyrate
CID 7762
Isopropyl Acetate
CID 7915
Propyl propionate
CID 7803
Isobutyl Acetate
CID 8038
(Acetato-kappaO)(2-methoxyethyl)mercury
CID 16682936
Methyl propionate
CID 11124

Frequently Asked Questions

What is the IUPAC name of propyl acetate?
The IUPAC name of propyl acetate (CID 7997) is propyl acetate.
What is the SMILES notation for propyl acetate?
The canonical SMILES for propyl acetate is CCCOC(C)=O.
What is the InChIKey of propyl acetate?
The InChIKey is YKYONYBAUNKHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3.
What are the key properties of propyl acetate?
propyl acetate has a molecular weight of 102.13 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl acetate is sourced from PubChem (CID 7997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).