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

• ChemBase ID: 152310
• 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-RPSMYOMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• Synonyms: Ethyl (R)-cis-4,5-O-isopropylidene-4,5-dihydroxy-2-pentenoate; Ethyl (R)-cis-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate; (R)-顺式-4,5-O-异亚丙基-4,5-二羟基-2-戊烯酸乙酯; (R)-顺式-3-(2,2-二甲基-1,3-二噁烷-4-基)丙烯酸乙酯

Database IDs

• CAS Number: 104321-63-3
• MDL Number: MFCD00075540
• Beilstein Number: 5256737
• PubChem SID: 162246455; 24881496
• PubChem CID: 11052628

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

• Density: 1.044 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D -114±3°, c = 0.5% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 59431

Packaging
1 mL in glass bottle