ethyl 3-hydroxyhexanoate

• ChemBase ID: 148388
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCCC(CC(=O)OCC)O
• Canonical SMILES: CCCC(CC(=O)OCC)O
• InChI: InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
• InChIKey: LYRIITRHDCNUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxyhexanoate
• IUPAC Traditional name: ethyl 3-hydroxyhexanoate
• Synonyms: Ethyl 3-hydroxyhexanoate; Ethyl 3-hydroxyhexanoate; 3-Hydroxyhexanoic acid ethyl ester; 3-羟基己酸乙酯

Database IDs

• CAS Number: 2305-25-1
• EC Number: 218-973-7
• MDL Number: MFCD00036604
• PubChem SID: 162242564; 24901773
• PubChem CID: 61293
• FEMA ID: 3545
• Council of Europe Number: 4101
• Flavis Number: 9.535

CALCULATED PROPERTIES

• Acid pKa: 15.000606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.082787
• LogD (pH = 7.4): 1.082787
• Log P: 1.082787
• Molar Refractivity: 42.1068 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: 90-92 °C/14 mmHg(lit.); 90-92°C/14mm
• Flash Point: 201.2 °F; 94 °C; 94°C(202°F)
• Density: 0.974; 0.974 g/mL at 25 °C(lit.)
• Refractive Index: 1.4298; n20/D 1.428(lit.)
• Organoleptic: grape; smoky; citrus

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CH2CH2CH(OH)CH2CO2C2H5

DETAILS

Sigma Aldrich - W354503

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100, 250 g in poly bottle
5 kg in comp drum