3,3-diethoxyprop-1-yne

• ChemBase ID: 59423
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(#C)C(OCC)OCC
• Canonical SMILES: CCOC(C#C)OCC
• InChI: InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3
• InChIKey: RGUXEWWHSQGVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethoxyprop-1-yne
• IUPAC Traditional name: 3,3-diethoxy-propyne
• Synonyms: Propargylaldehyde diethyl acetal; Propiolaldehyde diethyl acetal; 3,3-Diethoxy-1-propyne; 3,3-Diethoxy-1-propyne; Propiolaldehyde diethyl acetal; 3,3-Diethoxyprop-1-yne; 2-炔丙醛二乙基乙缩醛; 丙醛二乙基乙缩醛; 3,3-二乙氧基-1-丙炔; 丙醛二乙基乙缩醛

Database IDs

• CAS Number: 10160-87-9
• EC Number: 233-430-4
• MDL Number: MFCD00009237
• Beilstein Number: 1701566
• PubChem SID: 24858132; 162064186
• PubChem CID: 66285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.345151
• LogD (pH = 7.4): 1.345151
• Log P: 1.345151
• Molar Refractivity: 35.871 cm^3
• Polarizability: 13.913418 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139.5 °C(lit.); 138-139°C
• Flash Point: 31 °C; 32°C(89°F); 87.8 °F
• Density: 0.894; 0.894 g/mL at 25 °C(lit.)
• Refractive Index: 1.4120; n20/D 1.412(lit.); n20/D 1.413
• Hydrophobicity(logP): 1.904

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: (C2H5O)2CHC≡CH

DETAILS

Sigma Aldrich - 303607

Packaging
1, 5, 25 g in glass bottle