2-Ethylhexanoyl chloride (HCID 79103)

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 properties

XLogP: 3.6
Topological polar surface area: 17.1 Å²
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: 1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
InChIKey: WFSGQBNCVASPMW-UHFFFAOYSA-N
SMILES: CCCCC(CC)C(Cl)=O
CAS DataBase Reference: 760 · 760-67-8(CAS DataBase Reference)
FDA UNII: 81065 MP285 · 81065MP285
NIST Chemistry Reference: 2 · Hexanoyl chloride, 2-ethyl-(760-67-8)
EPA Substance Registry System: 2 · Hexanoyl chloride, 2-ethyl- (760-67-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 290 · H290-H302-H314-H317-H330
Precautionary statements: 280 · P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-43-41-23-22
Safety Statements: 26 · 26-36/37/39-45-25
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 1 · 1
RTECS: 4525000 · MP4525000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29159080 · 29159080
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 4 OralMet. Corr. 1Skin Corr. 1BSkin Sens. 1
REACH Registrations: Active
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 3 items

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 · 2 items

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
rtecs: MP4525000
ridadr: UN 3265 8/PG 2
hs_code: 29159080
risk_code: 34-43-41-23-22
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H290-H302-H314-H317-H330
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 4 OralMet. Corr. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 1,000,000 - <8,500,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Hexanoyl chloride, 2-ethyl-: ACTIVE

Applications · 1 item

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.