methyl 10-hydroxydecanoate

• ChemBase ID: 149818
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: COC(=O)CCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C11H22O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h12H,2-10H2,1H3
• InChIKey: NFJQGHRDVMDLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-hydroxydecanoate
• IUPAC Traditional name: methyl 10-hydroxydecanoate
• Synonyms: Pd/C; Methyl 10-hydroxydecanoate; 10-羟基癸酸甲酯

Database IDs

• CAS Number: 2640-94-0
• MDL Number: MFCD00239437
• PubChem SID: 162243980; 24868343
• PubChem CID: 520259

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.298386
• LogD (pH = 7.4): 2.2983863
• Log P: 2.2983863
• Molar Refractivity: 56.1754 cm^3
• Polarizability: 22.378609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 0.962 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90%
• Grade: technical grade
• Linear Formula: HO(CH2)9CO2CH3

DETAILS

Sigma Aldrich - 447471

Packaging
10 g in glass bottle