1,6-dibutyl hexanedioate

• ChemBase ID: 109907
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
• InChI: InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
• InChIKey: XTJFFFGAUHQWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dibutyl hexanedioate
• IUPAC Traditional name: dibutyl adipate
• Synonyms: DIBUTYL ADIPATE; Dibutyl adipate; 己二酸二丁酯

Database IDs

• CAS Number: 105-99-7
• EC Number: 203-350-4
• MDL Number: MFCD00009451
• PubChem SID: 162095434; 24858733; 24868028
• PubChem CID: 7784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4302404
• LogD (pH = 7.4): 3.4302404
• Log P: 3.4302404
• Molar Refractivity: 70.0244 cm^3
• Polarizability: 28.057285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 305 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.962 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• RTECS: AV0900000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: [CH2CH2CO2(CH2)3CH3]2

DETAILS

MP Biomedicals - 05212990

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 309494

Packaging
5, 250 mL in glass bottle