3-hydroxydecanoic acid

• ChemBase ID: 133183
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: CCCCCCCC(CC(=O)O)O
• Canonical SMILES: CCCCCCCC(CC(=O)O)O
• InChI: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
• InChIKey: FYSSBMZUBSBFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxydecanoic acid
• IUPAC Traditional name: β-hydroxydecanoic acid
• Synonyms: DL-β-Hydroxycapric acid; (±)-3-Hydroxydecanoic acid; (+/-)-3-Hydroxy-decanoic Acid; D,L-B-Hydroxycapric Acid; Myrmicacin; rac 3-Hydroxydecanoic Acid

Database IDs

• CAS Number: 5561-87-5
• MDL Number: MFCD00133275
• PubChem SID: 24895586; 162227460
• PubChem CID: 26612

CALCULATED PROPERTIES

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4709259
• LogD (pH = 7.4): -0.3068895
• Log P: 2.3583598
• Molar Refractivity: 50.9931 cm^3
• Polarizability: 20.293112 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%