methyl 12-oxooctadecanoate

• ChemBase ID: 151160
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: CCCCCCC(=O)CCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCC(=O)CCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h3-17H2,1-2H3
• InChIKey: XVSPEBNRFAFNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-oxooctadecanoate
• IUPAC Traditional name: methyl 12-oxooctadecanoate
• Synonyms: Methyl 12-oxooctadecanoate; 12-Oxo-octadecanoic Acid Methyl Ester; Methyl 12-Oxostearate; Methyl 12-Oxooctadecanoate; Methyl 12-Ketostearate; 12-氧代十八烷酸甲酯

Database IDs

• CAS Number: 2380-27-0
• MDL Number: MFCD00012224
• PubChem SID: 162245318; 24858116
• PubChem CID: 137570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1123962
• LogD (pH = 7.4): 6.1123962
• Log P: 6.1123962
• Molar Refractivity: 91.6961 cm^3
• Polarizability: 36.56125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Green Solid
• Melting Point: 44-46°C; 46-48 °C(lit.)
• Boiling Point: 178-180 °C/0.8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)5CO(CH2)10CO2CH3

DETAILS

Sigma Aldrich - 303356

Packaging
100, 500 mg in glass bottle