benzoic acid;butyl acetate

C13H18O4 — CID 67420594

IUPACbenzoic acid;butyl acetate
SMILESCCCCOC(C)=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-3-4-5-8-6(2)7/h1-5H,(H,8,9);3-5H2,1-2H3
InChIKeyIWPHJSSEOIHZRP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.73
Rot. Bonds4

About benzoic acid;butyl acetate

benzoic acid;butyl acetate (PubChem CID 67420594) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is benzoic acid;butyl acetate.

Molecular Properties

Compound Namebenzoic acid;butyl acetate
PubChem CID67420594
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebenzoic acid;butyl acetate
SMILESCCCCOC(C)=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-3-4-5-8-6(2)7/h1-5H,(H,8,9);3-5H2,1-2H3
InChIKeyIWPHJSSEOIHZRP-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoyl benzoate;butyl acetate
CID 174908131
benzyl acetate;butyl acetate
CID 158391193
(111C)butyl benzoate
CID 11994383
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
acetic acid;butyl acetate
CID 158450873
benzoic acid;1-pentoxypentane
CID 70815519
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl acetate;4-phenylbutan-2-one
CID 174875943
propyl acetate;propyl benzoate
CID 123140515
CID 159328585
CID 159328585
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of benzoic acid;butyl acetate?
The IUPAC name of benzoic acid;butyl acetate (CID 67420594) is benzoic acid;butyl acetate.
What is the SMILES notation for benzoic acid;butyl acetate?
The canonical SMILES for benzoic acid;butyl acetate is CCCCOC(C)=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;butyl acetate?
The InChIKey is IWPHJSSEOIHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-3-4-5-8-6(2)7/h1-5H,(H,8,9);3-5H2,1-2H3.
What are the key properties of benzoic acid;butyl acetate?
benzoic acid;butyl acetate has a molecular weight of 238.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;butyl acetate is sourced from PubChem (CID 67420594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).