2-Ethylhexanoyl chloride
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Basic information
- CAS
760-67-8- Standard SMILES
CCCCC(CC)C(=O)Cl- InChIKey
WFSGQBNCVASPMW-UHFFFAOYSA-N- Molecular formula
- C8H15ClO
- Average molar mass
- 162.66 g/mol
- Monoisotopic mass
- 162.08114278
Names & identifiers
- Preferred name
- 2-Ethylhexanoyl chloride
- IUPAC
- 2-ethylhexanoyl chloride
- English name
- 2-Ethylhexanoyl chloride
- Molecular formula
- C8H15ClO
- Molecular weight
- 162.66
Names & synonyms
2-Ethylhexanoyl chlorideHexanoyl chloride, 2-ethyl-2-Ethylhexanoic acid chloride2-Ethylcaproyl chlorideEINECS 212-081-1NSC 878922-Ethylhexanoic acid, chlorideDTXSID5027308UNII-81065MP28581065MP285EC 212-081-1NSC-87892
Show more names
hexanoyLethylhexanoyl chloride2-EHCLUNII:81065MP2852-ethylcaproylchloride2-ethvlhexanovlchlorideA-ETHYLCAPROYL CHLORIDE2-ethyl-hexanoylchlorid
2-Ethylcaproic acid chlorideJ150.162CDTXCID507308WFSGQBNCVASPMW-UHFFFAOYSA-RefChem:86966212-081-1InChI=1/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3WFSGQBNCVASPMW-UHFFFAOYSA-N
Database identifiers
- CAS
760-67-8- PubChem CID
- 79103
- DTXSID
DTXSID5027308- ChEMBL
CHEMBL3182853- UNII
- 81065MP285
- EC Number
- 212-081-1
- Nikkaji
- J150.162C
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- -75 °C · <-75°C
- Boiling point
- 67 · 67-68 °C/11 mmHg (lit.)
- Density
- 0.939 g/mL · 0.939 g/mL at 25 °C (lit.)
- vapor pressure
- 0.72 mm · 0.72 mm Hg ( 67.7 °C)
- refractive index
- 20 · n20/D 1.433(lit.)
- Flash point
- 157 °F · 157 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 956601 · 956601
- InChI
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H290 (96.9%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 161 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
Hazard information
Regulatory Information
Chemical: Hexanoyl chloride, 2-ethyl-
Hexanoyl chloride, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoyl chloride, 2-ethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 20-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/14221
Other Safety InformationIMAP assessments - Hexanoyl chloride, 2-ethyl-: Environment tier I assessment
Hazard Classes and Categories
Met. Corr. 1 (96.9%)
Flammable liquids - Category 4
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <8,500,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Hexanoyl chloride, 2-ethyl-: ACTIVE
Applications
Uses2-Ethylhexanoyl chloride was used in the preparation of 4-aza-6-ethyl-4-(2-ethylhexanoyloxy)-5-oxodecyl 2,3, 4,6-tetra-O-acetyl-l-thio-β-D glucopyranoside. It was also used in the preparation of poly(4,8-bis-alkyloxybenzo(1,2-b:4,5-b)dithiophene-2,6-diyl-alt-(alkyl thieno(3,4-b)thiophene-2-carboxylate)-2,6-diyl), having very promising photovoltaic properties.
Upstream & downstream products
Downstream products
Related reactions
61 records
Compound notes
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