methyl 7-oxooctadecanoate

• ChemBase ID: 137515
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: CCCCCCCCCCCC(=O)CCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCC(=O)CCCCCC(=O)OC
• InChI: InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-12-15-18(20)16-13-11-14-17-19(21)22-2/h3-17H2,1-2H3
• InChIKey: QTHPCXRUUSTYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxooctadecanoate
• IUPAC Traditional name: methyl 7-oxooctadecanoate
• Synonyms: Methyl 7-oxooctadecanoate; 7-氧代十八烷酸甲酯

Database IDs

• CAS Number: 2380-22-5
• MDL Number: MFCD00012195
• PubChem SID: 162231777; 24858409
• PubChem CID: 537006

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: 50-52 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

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)10CO(CH2)5CO2CH3