hex-5-en-1-yl acetate

• ChemBase ID: 78252
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O(CCCCC=C)C(=O)C
• Canonical SMILES: C=CCCCCOC(=O)C
• InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3
• InChIKey: MPLWNENKBSBMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-1-yl acetate
• IUPAC Traditional name: hex-5-en-1-yl acetate
• Synonyms: 5-Hexenyl acetate; 6-Acetoxyhex-1-ene; Hex-5-en-1-yl acetate; 乙酸 5-己烯酯

Database IDs

• CAS Number: 5048-26-0
• MDL Number: MFCD00060856
• PubChem SID: 162043038; 24878662
• PubChem CID: 537536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8315967
• LogD (pH = 7.4): 1.8315967
• Log P: 1.8315967
• Molar Refractivity: 40.5325 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-174 °C(lit.); 173-174°C
• Flash Point: 140 °F; 60 °C; 60.6°C
• Density: 0.883; 0.883 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.)

Safety Information

• Storage Warning: Irritant/Flammable
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3CO2(CH2)4CH=CH2

DETAILS

Sigma Aldrich - 543101

Packaging
5 g in glass bottle