[2-(1-propoxyethoxy)ethyl]benzene

• ChemBase ID: 147272
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: CCCOC(C)OCCc1ccccc1
• Canonical SMILES: CCCOC(OCCc1ccccc1)C
• InChI: InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
• InChIKey: FMYCPRQGKSONCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-propoxyethoxy)ethyl]benzene
• IUPAC Traditional name: [2-(1-propoxyethoxy)ethyl]benzene
• Synonyms: Acetaldehyde phenethyl propyl acetal; (2-(1-Propoxyethoxy)ethyl)benzene; 乙醛缩丙醇苯乙醇

Database IDs

• CAS Number: 7493-57-4
• EC Number: 231-327-9
• MDL Number: MFCD00072172
• PubChem SID: 24900791; 162241462
• PubChem CID: 61403
• FEMA ID: 2004
• Council of Europe Number: 511
• Flavis Number: 6.016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3096724
• LogD (pH = 7.4): 3.3096724
• Log P: 3.3096724
• Molar Refractivity: 62.348 cm^3
• Polarizability: 24.532627 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 206.6 °F; 97 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)
• Organoleptic: leafy; herbaceous; ethereal; green

Safety Information

• RTECS: AB2985000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥95%; 95+%
• Contains: 0.2% BHT as stabilizer
• Linear Formula: CH3CH(OCH2CH2C6H5)OCH2CH2CH3

DETAILS

Sigma Aldrich - W200409

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum