3,3-dimethoxyprop-1-ene

• ChemBase ID: 138177
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: COC(C=C)OC
• Canonical SMILES: COC(C=C)OC
• InChI: InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3
• InChIKey: OBWGMYALGNDUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxyprop-1-ene
• IUPAC Traditional name: 3,3-dimethoxy-propene
• Synonyms: 3,3-Dimethoxy-1-propene; Acrolein dimethyl acetal; 3,3-二甲氧基-1-丙烯; 丙烯醛二甲缩醛

Database IDs

• CAS Number: 6044-68-4
• EC Number: 227-936-4
• MDL Number: MFCD00008632
• Beilstein Number: 1700037
• PubChem SID: 162232435; 24851444
• PubChem CID: 80145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1347018
• LogD (pH = 7.4): 1.1347018
• Log P: 1.1347018
• Molar Refractivity: 27.9563 cm^3
• Polarizability: 11.08584 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C(lit.)
• Flash Point: 26.6 °F; -3 °C
• Density: 0.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.395(lit.)

Safety Information

• RTECS: UC8500000
• European Hazard Symbols: Flammable (F)
• UN Number: 3384
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11
• Safety Statements: 16-23-24/25-29-33
• 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 3384 6.1/PG 1

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH(OCH3)2

DETAILS

Sigma Aldrich - 190543

Packaging
5, 25 mL in glass bottle