heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase ID: 9602
• Molecular Formular: C8F14O3
• Molecular Mass: 410.0614448
• Monoisotopic Mass: 409.96238894
• SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
• InChIKey: UFFSXJKVKBQEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC Traditional name: heptafluorobutyric anhydride; HFBA
• Synonyms: Heptafluorobutyric anhydride; Heptafluorobutyric anhydride; HFAA; Perfluorobutanoic anhydride 99+%; Perfluorobutyric anhydride; HFBA; Heptafluorobutyric anhydride; Perfluorobutanoic anhydride 98%; 全氟丁酸酐; 七氟丁酸酐

Database IDs

• CAS Number: 336-59-4
• EC Number: 206-410-8
• MDL Number: MFCD00000432
• Beilstein Number: 856036
• PubChem SID: 24864629; 24887129; 24895419; 160972909
• PubChem CID: 67643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.754709
• LogD (pH = 7.4): 4.754709
• Log P: 4.754709
• Molar Refractivity: 42.7744 cm^3
• Polarizability: 17.03914 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.); -43°C; -43°C
• Boiling Point: 106-107°C; 108-109°C; 108-110 °C(lit.); 108-110°C; 108-110°C
• Flash Point: none°C
• Density: 1.653; 1.653 g/ml; 1.662; 1.665; 1.674 g/mL at 20 °C; 1.674 g/mL at 20 °C(lit.)
• Refractive Index: 1.2870; 1.3; n20/D 1.287(lit.)

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Corrosive/Stench/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, HYGROSCOPIC, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• Storage Temperature: room temp

Product Information

• Purity: ≥98%; ≥99.0%; ≥99.0% (GC); 97%; 98%
• Grade: for derivatization; for GC derivatization
• Packaging: ampule of 1 mL
• Derivatization reagent for: Acylations; Esterifications
• Linear Formula: (CF3CF2CF2CO)2O

DETAILS

MP Biomedicals - 02151238

Derivatizing agent for gas chromatography and electron capture detection
1 ml = approx. 1.67 g

Apollo Scientific Ltd - PC4470

Useful for derivitisation of amines, alcohols, amino acids and other bioactive compounds for GC analysis.

Sigma Aldrich - 394912

Packaging
10×1, 5, 25 mL in ampule
Derivatization reagent used in a GC-MS analysis of stereoisomer content of synthetic peptides.2
Application
GC derivatizing agent used to prepare volatile derivatives of amino acids and other biologically active compounds.1

Sigma Aldrich - H1006

包装
10 amp in ampule
5, 25 mL in glass bottle

Sigma Aldrich - 77253

Other Notes
HFAA acylates amines, amino acids and other compounds. HFBA derivatives are highly volatile: used in GC separation1,2

REFERENCES

• Reagent for the preparation of volatile heptafluorobutyryl derivatives of amines, alcohols, etc., for GC purposes: J. Chromat., 60, 134 (1971); 69, 157 (1972); 97, 19, 175 (1974); D. R. Knapp, Handbook of Analytical Derivatisation Reactions, Wiley, N.Y. (1979); Handbook of Derivatives for Chromatography, 2nd ed., K. Blau and J. M. Halket, Eds., Wiley, Chichester (1993).