2-methylpropyl dodecanoate

• ChemBase ID: 110556
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCCCCC(=O)OCC(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(C)C
• InChI: InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(17)18-14-15(2)3/h15H,4-14H2,1-3H3
• InChIKey: SZFOMJOELAAHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl dodecanoate
• IUPAC Traditional name: 2-methylpropyl dodecanoate
• Synonyms: ISOBUTYL LAURATE; Isobutyl laurate; Isobutyl dodecanoate; 十二烷酸异丁酯

Database IDs

• CAS Number: 37811-72-6
• EC Number: 253-675-0
• MDL Number: MFCD00048424
• PubChem SID: 162090506
• PubChem CID: 101338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8685055
• LogD (pH = 7.4): 5.8685055
• Log P: 5.8685055
• Molar Refractivity: 77.1929 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 150°C(302°F)
• Density: 0.86

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%

DETAILS

MP Biomedicals - 05215519

MP Biomedicals Rare Chemical collection