Chloromethyl hexanoate

HCID 525229

Notes Reactions

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Basic information

CAS: 66542-51-6
Standard SMILES: CCCCCC(=O)OCCl
InChIKey: HNUBMUSOXKDQIN-UHFFFAOYSA-N
Molecular formula: C7H13ClO2
Average molar mass: 164.63 g/mol
Monoisotopic mass: 164.0604073

Names & identifiers

Preferred name: Chloromethyl hexanoate
IUPAC: chloromethyl hexanoate

Names & synonyms

Chloromethyl hexanoateHexanoic acid, chloromethyl ester66542-51-6DTXSID50335450RefChem:333877DTXCID50286539HNUBMUSOXKDQIN-UHFFFAOYSA-Nchloromethylhexanoatecaproyloxymethyl chloridehexanoic acid chloromethyl esterSCHEMBL1044001MFCD19232012

Show more names

AKOS006387743AT40692

Database identifiers

CAS: 66542-51-6
PubChem CID: 525229
DTXSID: DTXSID50335450

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 93

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1051；1069；1072；1084

1477；1493；1513

Related reactions

13 records

New reaction record

HRID 36324As reactantuspto-grants-1995_05

HRID 53117As reactantuspto-grants-1997_04

HRID 114448As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 543158As reactantuspto-grants-1987_04

HRID 838460As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1087367As reactantuspto-grants-1991_07

HRID 1225221As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1233800As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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