4-methyl-1,3-dioxolane

• ChemBase ID: 146191
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC1COCO1
• Canonical SMILES: CC1COCO1
• InChI: InChI=1S/C4H8O2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3
• InChIKey: SBUOHGKIOVRDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-dioxolane
• IUPAC Traditional name: 4-methyl-1,3-dioxolane
• Synonyms: 4-Methyl-1,3-dioxolane; 4-甲基-1,3-二氧戊烷

Database IDs

• CAS Number: 1072-47-5
• EC Number: 214-008-9
• MDL Number: MFCD00014109
• PubChem SID: 162240390; 24868487
• PubChem CID: 66119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43272495
• LogD (pH = 7.4): 0.43272495
• Log P: 0.43272495
• Molar Refractivity: 21.3153 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84 °C/745 mmHg(lit.)
• Flash Point: -2 °C; 28.4 °F
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.398(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19
• Safety Statements: 16-23-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - 449512

Packaging
5 mL in glass bottle