11-hydroxyundecanoic acid

• ChemBase ID: 147209
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: C(CCCCCO)CCCCC(=O)O
• Canonical SMILES: OCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)
• InChIKey: KNRCBASNXNXUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-hydroxyundecanoic acid
• IUPAC Traditional name: ω-hydroxy hendecanoic acid
• Synonyms: 11-Hydroxyundecanoic acid; 11-羟基十一烷酸

Database IDs

• CAS Number: 3669-80-5
• EC Number: 222-932-9
• MDL Number: MFCD00041564
• PubChem SID: 24874409; 162241400
• PubChem CID: 77237

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9412553
• LogD (pH = 7.4): 0.18212028
• Log P: 2.597061
• Molar Refractivity: 56.0073 cm^3
• Polarizability: 22.128988 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: HO(CH2)10CO2H

DETAILS

Sigma Aldrich - 524395

Packaging
1 g in glass bottle