1,4-dibutyl 2-methylidenebutanedioate

• ChemBase ID: 108629
• Molecular Formular: C13H22O4
• Molecular Mass: 242.31138
• Monoisotopic Mass: 242.15180918
• SMILES: CCCCOC(=O)CC(=C)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)CC(=C)C(=O)OCCCC
• InChI: InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
• InChIKey: OGVXYCDTRMDYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutyl 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-dibutyl 2-methylidenebutanedioate
• Synonyms: Dibutyl itaconate; DIBUTYL ITACONATE; 衣康酸二丁酯

Database IDs

• CAS Number: 2155-60-4
• EC Number: 218-451-9
• MDL Number: MFCD00027211
• PubChem SID: 162094741; 24871219
• PubChem CID: 75080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2257442
• LogD (pH = 7.4): 3.2257442
• Log P: 3.2257442
• Molar Refractivity: 65.2003 cm^3
• Polarizability: 25.975796 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 284 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.985 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Linear Formula: CH3(CH2)3O2CCH2C(=CH2)CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05208129

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 476196

Packaging
500 mL in poly bottle