2-ethylhexanoyl chloride

• ChemBase ID: 123358
• Molecular Formular: C8H15ClO
• Molecular Mass: 162.6571
• Monoisotopic Mass: 162.08114278
• SMILES: C(=O)(Cl)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)Cl)CC
• InChI: InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
• InChIKey: WFSGQBNCVASPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexanoyl chloride
• IUPAC Traditional name: hexanoyl chloride, 2-ethyl-
• Synonyms: 2-ethylhexanoyl chloride; 2-Ethylhexanoyl chloride; 2-乙基己酰氯

Database IDs

• CAS Number: 760-67-8
• EC Number: 212-081-1
• MDL Number: MFCD00000718
• Beilstein Number: 956601
• PubChem SID: 24849675; 162217711
• PubChem CID: 79103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3317807
• LogD (pH = 7.4): 3.3317807
• Log P: 3.3317807
• Molar Refractivity: 44.1076 cm^3
• Polarizability: 17.397745 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-75°C
• Boiling Point: 184°C; 67-68 °C/11 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C; 79°C(174°F)
• Density: 0.939 g/mL at 25 °C(lit.); 0.945
• Refractive Index: 1.4330; n20/D 1.433(lit.)
• Vapor Pressure: 0.72 mmHg ( 67.7 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: MP4525000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3265; UN2927
• German water hazard class: 1
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 22-23-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H330-H302-H314-H318-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)3CH(C2H5)COCl

DETAILS

Sigma Aldrich - 157406

Packaging
100 g in glass bottle