ethyl 6-bromohexanoate

• ChemBase ID: 85703
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: O=C(OCC)CCCCCBr
• Canonical SMILES: BrCCCCCC(=O)OCC
• InChI: InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
• InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromohexanoate
• IUPAC Traditional name: ethyl 6-bromohexanoate
• Synonyms: ETHYL omega-BROMOCAPROATE; 6-Bromohexanoic acid ethyl ester; Ethyl 6-bromocapronate; Ethyl 6-bromohexanoate; Ethyl 6-bromocaproate; Ethyl 6-bromohexanoate; 6-溴己酸乙酯

Database IDs

• CAS Number: 25542-62-5
• EC Number: 247-085-2
• MDL Number: MFCD00000270
• Beilstein Number: 1756051
• PubChem SID: 24859462; 162072819
• PubChem CID: 117544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4170067
• LogD (pH = 7.4): 2.4170067
• Log P: 2.4170067
• Molar Refractivity: 48.5545 cm^3
• Polarizability: 19.01614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130 °C/16 mmHg(lit.); 128-130°C/16mm; 128-130°C/16mm
• Flash Point: >110°C(230°F); 136.4 °F; 58 °C; 58.3°C
• Density: 1.254; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.4580; 1.4595; n20/D 1.458; n20/D 1.458(lit.)
• Hydrophobicity(logP): 2.68

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97+%; 99%
• Grade: purum
• Linear Formula: Br(CH2)5COOCH2CH3

DETAILS

MP Biomedicals - 05209686

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 324728

Other Notes
May darken in storage
Packaging
25, 100 g in glass bottle