methyl 10-oxooctadecanoate

• ChemBase ID: 137204
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: CCCCCCCCC(=O)CCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCC(=O)CCCCCCCCC(=O)OC
• InChI: InChI=1S/C19H36O3/c1-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22-2/h3-17H2,1-2H3
• InChIKey: YZQUPDATKHOMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-oxooctadecanoate
• IUPAC Traditional name: methyl 10-oxooctadecanoate
• Synonyms: Methyl 10-oxooctadecanoate; 10-氧代十八烷酸甲酯

Database IDs

• CAS Number: 1842-70-2
• MDL Number: MFCD00192310
• PubChem SID: 162231469; 24865266
• PubChem CID: 543603

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

• Melting Point: 47-51 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)7CO(CH2)8CO2CH3