2-ethyl-2-methyl-1,3-dioxolane

• ChemBase ID: 150810
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC1(OCCO1)C
• Canonical SMILES: CCC1(C)OCCO1
• InChI: InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3
• InChIKey: UPZFLZYXYGBAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methyl-1,3-dioxolane
• IUPAC Traditional name: 2-ethyl-2-methyl-1,3-dioxolane
• Synonyms: 2-Ethyl-2-methyl-1,3-dioxolane; 2-乙基-2-甲基-1,3-二氧杂烷

Database IDs

• CAS Number: 126-39-6
• EC Number: 204-785-2
• MDL Number: MFCD00014108
• PubChem SID: 162244970; 24860893
• PubChem CID: 61067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1306187
• LogD (pH = 7.4): 1.1306187
• Log P: 1.1306187
• Molar Refractivity: 31.2294 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C(lit.)
• Flash Point: 13 °C; 55.4 °F
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.409(lit.)

Safety Information

• RTECS: JH7700000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39-38
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

Sigma Aldrich - 341045

Packaging
50, 250 g in glass bottle