butyl butanoate

C8H16O2 — CID 7983

IUPACbutyl butanoate
SMILESCCCCOC(=O)CCC
InChIInChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyXUPYJHCZDLZNFP-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.13
Rot. Bonds5

About butyl butanoate

butyl butanoate (PubChem CID 7983) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is butyl butanoate.

Molecular Properties

Compound Namebutyl butanoate
PubChem CID7983
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namebutyl butanoate
SMILESCCCCOC(=O)CCC
InChIInChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyXUPYJHCZDLZNFP-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Butyl Acetate
CID 31272
Butyl propionate
CID 11529
Ethyl Propionate
CID 7749
Ethyl butyrate
CID 7762
Glycol monobutyl ether acetate
CID 8160
Dibutyl succinate
CID 8830
Methyl butyrate
CID 12180
Isoamyl butyrate
CID 7795
Propyl propionate
CID 7803
Butyl 2-methyl butyrate
CID 61812
Isobutyl isobutyrate
CID 7351
Isoamyl propionate
CID 7772

Frequently Asked Questions

What is the IUPAC name of butyl butanoate?
The IUPAC name of butyl butanoate (CID 7983) is butyl butanoate.
What is the SMILES notation for butyl butanoate?
The canonical SMILES for butyl butanoate is CCCCOC(=O)CCC.
What is the InChIKey of butyl butanoate?
The InChIKey is XUPYJHCZDLZNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3.
What are the key properties of butyl butanoate?
butyl butanoate has a molecular weight of 144.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl butanoate is sourced from PubChem (CID 7983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).