1,4-bis(2S)-1-ethoxy-1-oxopropan-2-yl but-2-enedioate

• ChemBase ID: 144736
• Molecular Formular: C14H20O8
• Molecular Mass: 316.3038
• Monoisotopic Mass: 316.1158176
• SMILES: CCOC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](OC(=O)/C=C/C(=O)O[C@H](C(=O)OCC)C)C
• InChI: InChI=1S/C14H20O8/c1-5-19-13(17)9(3)21-11(15)7-8-12(16)22-10(4)14(18)20-6-2/h7-10H,5-6H2,1-4H3/t9-,10-/m0/s1
• InChIKey: PVSLHMRMQFZKMW-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2S)-1-ethoxy-1-oxopropan-2-yl but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2S)-1-ethoxy-1-oxopropan-2-yl but-2-enedioate
• Synonyms: (-)-Fumaric acid bis[(S)-1-(ethoxycarbonyl)ethyl] ester; (-)-Bis[(S)-1-(ethoxycarbonyl)ethyl] fumarate; (-)-富马酸双[(S)-1-(乙氧羰基)乙基]酯; (-)-双[(S)-1-(乙氧羰基)乙基]富马酸酯

Database IDs

• CAS Number: 111293-23-3
• MDL Number: MFCD00075600
• Beilstein Number: 4201513
• PubChem SID: 24863337; 162238948
• PubChem CID: 11109863

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8164396
• LogD (pH = 7.4): 1.8164396
• Log P: 1.8164396
• Molar Refractivity: 74.3376 cm^3
• Polarizability: 29.541195 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151 °C/0.4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.139 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D -8°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: [=CHCO2CH(CH3)CO2C2H5]2

DETAILS

Sigma Aldrich - 374792

Packaging
10 g in glass bottle