methyl (3R)-3-hydroxydecanoate

• ChemBase ID: 170425
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: [C@@H](CCCCCCC)(CC(=O)OC)O
• Canonical SMILES: CCCCCCC[C@H](CC(=O)OC)O
• InChI: InChI=1S/C11H22O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h10,12H,3-9H2,1-2H3/t10-/m1/s1
• InChIKey: UBVACUZVNTVHTE-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-hydroxydecanoate
• IUPAC Traditional name: methyl (3R)-3-hydroxydecanoate
• Synonyms: Methyl (R)-3-Hydroxydecanoate; (R)-3-Hydroxy-decanoic Acid Methyl Ester; (R)-3-Hydroxydecanoic Acid Methyl Ester

Database IDs

• CAS Number: 56618-58-7
• PubChem SID: 164226335
• PubChem CID: 10878226

CALCULATED PROPERTIES

• Acid pKa: 15.000128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5042539
• LogD (pH = 7.4): 2.5042539
• Log P: 2.5042539
• Molar Refractivity: 55.7622 cm^3
• Polarizability: 22.378609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane; Methanol,
• Apperance: Colourless Oil
• Boiling Point: 99-100°C/0.5mm

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H934100

The methyl ester of one of two major components of bacterial Lipid A.