methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

• ChemBase ID: 68354
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O1C(O[C@H](C1)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m1/s1
• InChIKey: DOWWCCDWPKGNGX-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• IUPAC Traditional name: methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• Synonyms: Methyl (R)-(+)-2,2-dimethyl-1,3-dioxolane-4-carboxylate; α,β-Isopropylidene-D-glyceric acid methyl ester; Methyl α,β-isopropylidene-D-glycerate; Methyl 2,3-O-isopropylidene-D-glycerate; Methyl (R)-(+)-2,2-dimethyl-1,3-dioxolane-4-carboxylate; α,β-异亚丙基-D-甘油酸甲酯; 2,3-O-异亚丙基-D-甘油酸甲酯; 甲基α,β-异亚丙基-D-甘油酸酯; (R)-(+)-2,2-二甲基-1,3-二氧戊环-4-羧酸甲酯

Database IDs

• CAS Number: 52373-72-5
• MDL Number: MFCD00066527
• Beilstein Number: 4292353
• PubChem SID: 24861325; 162034085
• PubChem CID: 853166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32957917
• LogD (pH = 7.4): 0.32957917
• Log P: 0.32957917
• Molar Refractivity: 37.3596 cm^3
• Polarizability: 15.146889 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75 °C/10 mmHg(lit.)
• Flash Point: 167 °F; 75 °C
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Optical Rotation: [α]20/D +8.5°, c = 1.5 in acetone

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H12O4

DETAILS

Sigma Aldrich - 345482

Packaging
1, 5 g in glass bottle