8-hydroxyoctanoic acid

• ChemBase ID: 8869
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: OCCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCCC(=O)O
• InChI: InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)
• InChIKey: KDMSVYIHKLZKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyoctanoic acid
• IUPAC Traditional name: 8-hydroxy caprylic acid
• Synonyms: 8-Hydroxycaprylic acid; 8-Hydroxyoctanoic acid; 8-Hydroxyoctanoic acid; 8-羟基辛酸

Database IDs

• CAS Number: 764-89-6
• MDL Number: MFCD00792446
• Beilstein Number: 1237092
• PubChem SID: 160972176; 24879834
• PubChem CID: 69820

CALCULATED PROPERTIES

• Acid pKa: 4.874654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54619837
• LogD (pH = 7.4): -1.2222652
• Log P: 1.2633549
• Molar Refractivity: 42.2043 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 59-63 °C
• Boiling Point: 130°C/1mm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.5% (T)
• Empirical Formula (Hill Notation): C8H16O3

DETAILS

Sigma Aldrich - 55999

Packaging
100 mg in poly bottle