(4S)-4-methyl-1,3-dioxolan-2-one

• ChemBase ID: 76923
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: O1[C@H](COC1=O)C
• Canonical SMILES: C[C@H]1COC(=O)O1
• InChI: InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/t3-/m0/s1
• InChIKey: RUOJZAUFBMNUDX-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-methyl-1,3-dioxolan-2-one
• IUPAC Traditional name: (4S)-4-methyl-1,3-dioxolan-2-one
• Synonyms: (S)-1,2-Propanediol cyclic carbonate; (S)-(-)-Propylene carbonate; (4S)-4-methyl-1,3-dioxolan-2-one; (R)-1,2-Propanediol cyclic carbonate; (R)-(+)-Propylene carbonate; (4R)-4-Methyl-1,3-dioxolan-2-one; (S)-1,2-丙二醇碳酸酯; (S)-(-)-碳酸丙烯酯

Database IDs

• CAS Number: 51260-39-0; 16606-55-6
• MDL Number: MFCD00798265; MFCD00798264
• PubChem SID: 162041822; 24878431
• PubChem CID: 2734444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78688955
• LogD (pH = 7.4): 0.78688955
• Log P: 0.78688955
• Molar Refractivity: 21.4862 cm^3
• Polarizability: 8.946674 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.189 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Optical Rotation: [α]20/D -2°, neat
• Hydrophobicity(logP): -0.383

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; null%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C4H6O3

DETAILS

Sigma Aldrich - 540005

Packaging
5 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.