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

• ChemBase ID: 137147
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: CC1(OC[C@@H](O1)/C=C/C(=O)OC)C
• Canonical SMILES: COC(=O)/C=C/[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1
• InChIKey: VXZZSPHSNBVYHV-KPJROHGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
• Synonyms: Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate; (S)-(+)-3-(2,2-二甲基-1,3-二氧戊环-4-基)-反-2-丙烯酸甲酯

Database IDs

• CAS Number: 81703-93-7
• MDL Number: MFCD00075404
• PubChem SID: 24861539; 162231412
• PubChem CID: 10921229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0901282
• LogD (pH = 7.4): 1.0901282
• Log P: 1.0901282
• Molar Refractivity: 47.6782 cm^3
• Polarizability: 18.541636 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 203 °F; 95 °C
• Density: 1.079 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Optical Rotation: [α]20/D +44°, c = 18.5 in chloroform

Safety Information

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

Product Information

• Purity: 93%
• Empirical Formula (Hill Notation): C9H14O4