(2,2-dimethoxyethyl)benzene

• ChemBase ID: 111102
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: COC(Cc1ccccc1)OC
• Canonical SMILES: COC(Cc1ccccc1)OC
• InChI: InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• InChIKey: WNJSKZBEWNVKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethoxyethyl)benzene
• IUPAC Traditional name: benzene, (2,2-dimethoxyethyl)-
• Synonyms: (2,2-dimethoxyethyl)benzene; (2,2-Dimethoxyethyl)benzene; Phenylacetaldehyde dimethyl acetal; PHENYLACETALDEHYDE DIMETHYLACETAL; (2,2-二甲氧基)乙基苯; 苯乙醛二甲缩醛; 苯乙醛二甲基乙缩醛

Database IDs

• CAS Number: 101-48-4
• EC Number: 202-945-6
• MDL Number: MFCD00008487
• Beilstein Number: 879360
• PubChem SID: 24898233; 24901367; 24887234; 162089680
• PubChem CID: 60995
• FEMA ID: 2876
• Council of Europe Number: 40
• Flavis Number: 6.006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1878848
• LogD (pH = 7.4): 2.1878848
• Log P: 2.1878848
• Molar Refractivity: 48.2716 cm^3
• Polarizability: 18.998024 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-221 °C/754 mmHg(lit.); 220°C
• Flash Point: 192.2 °F; 83°C(181°F); 89 °C
• Density: 1.004; 1.004 g/mL at 25 °C(lit.)
• Refractive Index: 1.4940; n20/D 1.493(lit.); n20/D 1.494
• Organoleptic: hyacinth; green; spicy

Safety Information

• RTECS: AB3040000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: R:27
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: C6H5CH2CH(OCH3)2

DETAILS

MP Biomedicals - 05217744

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P16605

Packaging
100 g in glass bottle

Sigma Aldrich - W287601

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum