4-chlorobutyl acetate

C6H11ClO2 — CID 23399

IUPAC4-chlorobutyl acetate
SMILESCC(=O)OCCCCCl
InChIInChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyPYLDCZJUHYVOAF-UHFFFAOYSA-N
MW150.61 g/mol
LogP1.57
Rot. Bonds4

About 4-chlorobutyl acetate

4-chlorobutyl acetate (PubChem CID 23399) has the molecular formula C6H11ClO2 and a molecular weight of 150.61 g/mol. Its IUPAC name is 4-chlorobutyl acetate.

Molecular Properties

Compound Name4-chlorobutyl acetate
PubChem CID23399
Molecular FormulaC6H11ClO2
Molecular Weight150.61 g/mol
Exact Mass150.04
IUPAC Name4-chlorobutyl acetate
SMILESCC(=O)OCCCCCl
InChIInChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyPYLDCZJUHYVOAF-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.61
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl chloroacetate
CID 11530
Ethyl 3-chloropropionate
CID 69341
Butanoic acid, 4-chloro-, methyl ester
CID 76612
1-Propanol, 3-chloro-, acetate
CID 12334
Ethyl 4-chlorobutyrate
CID 18474
1-Pentanol, 5-chloro-, 1-acetate
CID 88521
Ethyl 2-chlorobutanoate
CID 123252
Acetic acid, 3-chlorobutyl ester
CID 137488
1-Hexanol, 6-chloro-, 1-acetate
CID 170285
2,3,4-Trichlorobutyl acetate
CID 291893
Ethyl 3-chlorobutanoate
CID 123253
Ethyl 5-chloropentanoate
CID 520032

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl acetate?
The IUPAC name of 4-chlorobutyl acetate (CID 23399) is 4-chlorobutyl acetate.
What is the SMILES notation for 4-chlorobutyl acetate?
The canonical SMILES for 4-chlorobutyl acetate is CC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl acetate?
The InChIKey is PYLDCZJUHYVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3.
What are the key properties of 4-chlorobutyl acetate?
4-chlorobutyl acetate has a molecular weight of 150.61 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl acetate is sourced from PubChem (CID 23399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).