hex-5-enoic acid

• ChemBase ID: 147583
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C=CCCCC(=O)O
• Canonical SMILES: C=CCCCC(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)
• InChIKey: XUDOZULIAWNMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-enoic acid
• IUPAC Traditional name: 5-hexenoic acid
• Synonyms: hex-5-enoic acid; 5-Hexenoic acid; 5-己烯酸

Database IDs

• CAS Number: 1577-22-6
• MDL Number: MFCD00046558
• Beilstein Number: 1743172
• PubChem SID: 162241770; 24870233
• PubChem CID: 15308

CALCULATED PROPERTIES

• Acid pKa: 4.9858384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8771951
• LogD (pH = 7.4): -0.8768361
• Log P: 1.5069082
• Molar Refractivity: 31.1177 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/15 mmHg(lit.); 107°C/17mm
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 0.961; 0.961 g/mL at 25 °C(lit.)
• Refractive Index: 1.4340; n20/D 1.435(lit.)
• Hydrophobicity(logP): 1.438

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 否
• 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 3

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: H2C=CH(CH2)3CO2H

DETAILS

Sigma Aldrich - 464929

Packaging
1, 5 g in glass bottle