1-hydroxybutyl benzoate

C11H14O3 — CID 23042733

IUPAC1-hydroxybutyl benzoate
SMILESCCCC(O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h3-5,7-8,10,12H,2,6H2,1H3
InChIKeyTXBGWGCFHXRNPE-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.96
Rot. Bonds4

About 1-hydroxybutyl benzoate

1-hydroxybutyl benzoate (PubChem CID 23042733) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-hydroxybutyl benzoate.

Molecular Properties

Compound Name1-hydroxybutyl benzoate
PubChem CID23042733
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-hydroxybutyl benzoate
SMILESCCCC(O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h3-5,7-8,10,12H,2,6H2,1H3
InChIKeyTXBGWGCFHXRNPE-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxydecyl benzoate
CID 54112556
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
[(2S)-pentan-2-yl] benzoate
CID 101019298
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
1-hydroxybutyl 4-butylperoxycarbonylbenzoate
CID 88903270
decan-4-yl benzoate
CID 13141769
1,2-dihydroxybutyl benzoate
CID 140652937
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl benzoate?
The IUPAC name of 1-hydroxybutyl benzoate (CID 23042733) is 1-hydroxybutyl benzoate.
What is the SMILES notation for 1-hydroxybutyl benzoate?
The canonical SMILES for 1-hydroxybutyl benzoate is CCCC(O)OC(=O)c1ccccc1.
What is the InChIKey of 1-hydroxybutyl benzoate?
The InChIKey is TXBGWGCFHXRNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h3-5,7-8,10,12H,2,6H2,1H3.
What are the key properties of 1-hydroxybutyl benzoate?
1-hydroxybutyl benzoate has a molecular weight of 194.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl benzoate is sourced from PubChem (CID 23042733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).