Basic information
- CAS
5927-57-1- Standard SMILES
CCCCCCOC(=O)CCl- InChIKey
OJGRZJILAIHWIY-UHFFFAOYSA-N- Molecular formula
- C8H15ClO2
- Average molar mass
- 178.65 g/mol
- Monoisotopic mass
- 178.0760574
Names & identifiers
- Preferred name
- Hexyl chloroacetate
- IUPAC
- hexyl 2-chloroacetate
- English name
- Chloroacetic acid, hexyl ester
- Molecular formula
- C8H15ClO2
- Molecular weight
- 178.66
Names & synonyms
hexyl 2-chloroacetateHexyl chloroacetate5927-57-1chloro-acetic acid hexyl esterChloroacetic acid, hexyl esterHexyl chloroacetate #1-Hexanol, chloroacetateSCHEMBL2434790SCHEMBL6636915SCHEMBL6636918DTXSID50281706OJGRZJILAIHWIY-UHFFFAOYSA-N
Show more names
Acetic acid, 2-chloro-, hexyl ester
NSC22576NSC-22576SBB061569AKOS006293096ST51047573
Database identifiers
- CAS
5927-57-1- PubChem CID
- 229149
- DTXSID
DTXSID50281706
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 218.5 · 218.5-219.5 °C
- Density
- 1.026 g/cm3 · 1.026 g/cm3
- form
- solid
- InChI
- 1S/C8H15ClO2/c1-2-3-4-5-6-11-8(10)7-9/h2-7H2,1H3
- InChIKey
- OJGRZJILAIHWIY-UHFFFAOYSA-N
- SMILES
- O=C(CCl)OCCCCCC
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
- WGK Germany
- 3 · WGK 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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