methyl 2-hydroxydecanoate

• ChemBase ID: 133277
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: CCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-10(12)11(13)14-2/h10,12H,3-9H2,1-2H3
• InChIKey: HHHKXSXAGVRUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxydecanoate
• IUPAC Traditional name: methyl 2-hydroxydecanoate
• Synonyms: α-Hydroxycapric acid methyl ester; Methyl (±)-2-hydroxydecanoate

Database IDs

• CAS Number: 71271-24-4
• MDL Number: MFCD00083374
• PubChem SID: 24895741; 162227554
• PubChem CID: 549544

CALCULATED PROPERTIES

• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.863999
• LogD (pH = 7.4): 2.8639967
• Log P: 2.863999
• Molar Refractivity: 55.7389 cm^3
• Polarizability: 22.378609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• 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: -20°C

Product Information

• Purity: ≥98%