2,6-dimethyl-1,3-dioxan-4-yl acetate

• ChemBase ID: 137099
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC1CC(OC(O1)C)OC(=O)C
• Canonical SMILES: CC1OC(C)OC(C1)OC(=O)C
• InChI: InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3
• InChIKey: PHMNXPYGVPEQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-1,3-dioxan-4-yl acetate
• IUPAC Traditional name: 2,6-dimethyl-1,3-dioxan-4-yl acetate
• Synonyms: Dimethoxane; 2,6-Dimethyl-1,3-dioxan-4-ol acetate, mixture of cis and trans; 二甲氧烷; 2,6-二甲基-1,3-二噁烷-4-醇乙酸酯，顺反异构体混合物

Database IDs

• CAS Number: 828-00-2
• EC Number: 212-579-9
• MDL Number: MFCD00069040
• PubChem SID: 24867350; 162231364
• PubChem CID: 13232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0094625
• LogD (pH = 7.4): 1.0094625
• Log P: 1.0094625
• Molar Refractivity: 40.7908 cm^3
• Polarizability: 16.966852 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68 °C/3 mmHg(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 1.067 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)

Safety Information

• RTECS: AH1350000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-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 3272 3/PG 3

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H14O4