ethyl (2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

• ChemBase ID: 150643
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: CCOC(=O)/C=C/[C@@H]1COC(O1)(C)C
• Canonical SMILES: CCOC(=O)/C=C/[C@@H]1COC(O1)(C)C
• InChI: InChI=1S/C10H16O4/c1-4-12-9(11)6-5-8-7-13-10(2,3)14-8/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-/m1/s1
• InChIKey: GZVXALXOWVXZLH-HQZHTGGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• Synonyms: Ethyl (R)-trans-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate; Ethyl (R)-trans-4,5-O-isopropylidene-4,5-dihydroxy-2-pentenoate; Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate; Ethyl (R)-trans-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate; (R)-反式-3-(2,2-二甲基-1,3-二氧杂环戊烷-4-基)丙烯酸乙酯; (R)-反式-4,5-O-异亚丙基-4,5-二羟基-2-戊烯酸乙酯; (R)-(-)-3-(2,2-二甲基-1,3-二氧杂环戊烷-4-基)-反-2-丙烯酸乙酯; (R)-反式-3-(2,2-二甲基-1,3-二氧杂环戊烷-4-基)丙烯酸乙酯

Database IDs

• CAS Number: 104321-62-2
• MDL Number: MFCD00082585
• Beilstein Number: 5256738
• PubChem SID: 162244804; 24863897
• PubChem CID: 7269394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4469361
• LogD (pH = 7.4): 1.4469361
• Log P: 1.4469361
• Molar Refractivity: 52.4268 cm^3
• Polarizability: 20.370234 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.049 g/mL at 20 °C(lit.); 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.); n20/D 1.453
• Optical Rotation: [α]20/D -41±2°, c = 1% in chloroform; [α]20/D -41°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H16O4

DETAILS

Sigma Aldrich - 382442

Packaging
1 g in glass bottle