ethyl 2-hydroxyhexanoate

• ChemBase ID: 109202
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCCCC(O)C(=O)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)O
• InChI: InChI=1S/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3
• InChIKey: MRYSSTRVUMCKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxyhexanoate
• IUPAC Traditional name: ethyl 2-hydroxyhexanoate
• Synonyms: ETHYL α-HYDROXYCAPROATE; Ethyl 2-hydroxycaproate; Ethyl 2-hydroxyhexanoate; Ethyl (±)-2-hydroxycaproate; 2-羟基己酸乙酯; DL-2-己酸乙酯; (±)-2-羟基己酸乙酯

Database IDs

• CAS Number: 6946-90-3; 52089-55-1
• EC Number: 257-655-2
• MDL Number: MFCD00004583
• Beilstein Number: 1704446
• PubChem SID: 162096096; 24902052; 24879083; 24853914
• PubChem CID: 103589

CALCULATED PROPERTIES

• Acid pKa: 12.707163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4425322
• LogD (pH = 7.4): 1.44253
• Log P: 1.4425322
• Molar Refractivity: 42.0835 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195 °C(lit.); 80-83 °C/11 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.967 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.); n20/D 1.425; n20/D 1.425(lit.)
• Organoleptic: green; fruity

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%; ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CH(OH)CO2C2H5; CH3(CH2)3CH(OH)COOC2H5

DETAILS

MP Biomedicals - 05210200

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232580

Packaging
10 g in glass bottle

Sigma Aldrich - W510408

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle