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Butanoic Acid, 4-Chloro-, Methyl Ester

CAS: 3153-37-5 | C5H9ClO2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 3153-37-5
Molecular Formula: C5H9ClO2
Molecular Weight: 136.57800000000003 g/mol

Names and Synonyms:

Butanoic Acid, 4-Chloro-, Methyl Ester
NSC 66271
4-Chlorobutanoic acid methyl ester
Methyl γ-chlorobutyrate
4-Chlorobutyric acid methyl ester
Methyl ω-chlorobutyrate
γ-Chlorobutyric acid methyl ester
Methyl 4-chlorobutanoate
Methyl 4-chlorobutyrate
Butyric acid, 4-chloro-, methyl ester
Butanoic acid, 4-chloro-, methyl ester

Identifiers:

SMILES:
COC(=O)CCCCl
InChI:
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 136.58 g/mol Legacy Database
density 1.12 g/cm³ Legacy Database
cas-boiling-point 175 °C None Legacy Database
cas-canonical-smile O=C(OC)CCCCl None Legacy Database
cas-density 1.11624 g/cm3 @ Temp: 25.00 °C None Legacy Database
cas-inchi InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 None Legacy Database
cas-inchi-key InChIKey=ZZUYIRISBMWFMV-UHFFFAOYSA-N None Legacy Database
cas-name Butanoic acid, 4-chloro-, methyl ester None Legacy Database
LogP 1.1784 RDKit

Molecular

Property Value Source
Molecular Weight 136.57800000000003 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 136.029107208 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 8 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 26.3 Ų RDKit

Molar

Property Value Source
Molar Refractivity 31.969999999999988 RDKit

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