1,9-dihexyl nonanedioate

• ChemBase ID: 111758
• Molecular Formular: C21H40O4
• Molecular Mass: 356.5399
• Monoisotopic Mass: 356.29265976
• SMILES: CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
• InChI: InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
• InChIKey: MJOKHGMXPJXFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dihexyl nonanedioate
• IUPAC Traditional name: dihexyl adipate
• Synonyms: Dihexyl azelate; DI-n-HEXYL AZELATE; 壬二酸二己酯

Database IDs

• CAS Number: 109-31-9
• EC Number: 203-664-1
• MDL Number: MFCD00048885
• PubChem SID: 24868370; 162097102
• PubChem CID: 7985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.542221
• LogD (pH = 7.4): 6.542221
• Log P: 6.542221
• Molar Refractivity: 102.2314 cm^3
• Polarizability: 40.93455 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 181°C
• Boiling Point: 282 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.93 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• RTECS: CM2100000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 65%
• Grade: technical grade
• Linear Formula: CH2[(CH2)3CO2(CH2)5CH3]2

DETAILS

MP Biomedicals - 05220814

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 447889

Other Notes
Remainder dihexyl esters of alkane carboxylic acids
Packaging
250 mL in poly bottle