1,4-bis(prop-2-en-1-yl) butanedioate

• ChemBase ID: 147759
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C=CCOC(=O)CCC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)CCC(=O)OCC=C
• InChI: InChI=1S/C10H14O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-8H2
• InChIKey: HABAXTXIECRCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(prop-2-en-1-yl) butanedioate
• IUPAC Traditional name: 1,4-bis(prop-2-en-1-yl) butanedioate
• Synonyms: Diallyl succinate; 己二烯琥珀酸酯

Database IDs

• CAS Number: 925-16-6
• EC Number: 213-115-8
• MDL Number: MFCD00008648
• PubChem SID: 162241942; 24846696
• PubChem CID: 70215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3558048
• LogD (pH = 7.4): 1.3558048
• Log P: 1.3558048
• Molar Refractivity: 51.4006 cm^3
• Polarizability: 20.226986 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.051 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CH2CO2CH2CH=CH2)2

DETAILS

Sigma Aldrich - 105333

Packaging
10 g in glass bottle