6-hydroxyhexanoic acid

• ChemBase ID: 295970
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(CCC(=O)O)CCO
• Canonical SMILES: OCCCCCC(=O)O
• InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
• InChIKey: IWHLYPDWHHPVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxyhexanoic acid
• IUPAC Traditional name: 6-hydroxyhexanoic acid
• Synonyms: 6-Hydroxycaproic acid; 6-Hydroxyhexanoic acid; 6-羟基己酸

Database IDs

• CAS Number: 1191-25-9
• MDL Number: MFCD00046560
• PubChem SID: 180681501
• PubChem CID: 14490

CALCULATED PROPERTIES

• Acid pKa: 4.710102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48017836
• LogD (pH = 7.4): -2.2578797
• Log P: 0.3742175
• Molar Refractivity: 33.0023 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F)
• Density: 1.08
• Refractive Index: 1.4560

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%, may cont. variable amounts of dimer