1,1-diethoxyethane

• ChemBase ID: 107694
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CCOC(C)OCC
• Canonical SMILES: CCOC(OCC)C
• InChI: InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
• InChIKey: DHKHKXVYLBGOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxyethane
• IUPAC Traditional name: 1,1-diethoxyethane
• Synonyms: Acetaldehyde diethyl acetal; 1,1-diethoxyethane; DIETHYLACETAL; 1,1-Diethoxyethane; Acetal; Acetaldehyde diethyl acetal; Acetal; 乙醛缩二乙醇; 1,1-二乙氧基乙烷; 乙缩醛; 乙醛缩二乙醇; 乙缩醛

Database IDs

• CAS Number: 105-57-7
• EC Number: 203-310-6
• MDL Number: MFCD00009243
• Beilstein Number: 1098310
• Merck Index: 1438
• PubChem SID: 24900780; 24844971; 162093760; 24900781; 24891397
• PubChem CID: 7765
• FEMA ID: 2002
• Council of Europe Number: 35
• Flavis Number: 6.001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1308236
• LogD (pH = 7.4): 1.1308236
• Log P: 1.1308236
• Molar Refractivity: 33.205 cm^3
• Polarizability: 13.167733 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -100°C; -100°C; 70 - 72°C
• Boiling Point: 101-102°C; 102 °C(lit.); 102-104°C
• Flash Point: -21 °C; -21°C(-6°F); -5.8 °F
• Auto Ignition Point: 446 °F
• Density: 0.8254 g/ml; 0.831; 0.831 g/mL at 25 °C(lit.)
• Refractive Index: 1.3810; n20/D 1.379-1.383(lit.); n20/D 1.381
• Vapor Pressure: 10 mmHg ( 8 °C); 20 mmHg ( 20 °C); 8 mmHg ( 8 °C)
• Vapor Density: 4.1 (vs air)
• Hydrophobicity(logP): 0.933
• Organoleptic: honey; floral; green; tart; honey; green; floral; tart

Safety Information

• RTECS: AB2800000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1088; UN1088
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/38; R:11-36/38
• Safety Statements: 9-16-33; S:9-16-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Explode Limits: 10.4 %
• GHS Hazard statements: H225-H315-H319; H225-H315-H319-H303
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P210-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 1088 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥98%; 95%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Impurities: ~1% ethyl acetate
• Linear Formula: CH3CH(OC2H5)2

DETAILS

MP Biomedicals - 05204614

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W200204

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum

Sigma Aldrich - A902

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - W200220

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum